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76372-76-4 | Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone,2,9-bis(2,6-dimethylphenyl)-
CAS No: 76372-76-4 Catalog No: AG005DYL MDL No:
Product Description
Catalog Number:
AG005DYL
Chemical Name:
Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone,2,9-bis(2,6-dimethylphenyl)-
CAS Number:
76372-76-4
Molecular Formula:
C40H30N2O6
Molecular Weight:
634.6760
IUPAC Name:
7,18-bis(2,6-dimethylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
InChI:
InChI=1S/C40H26N2O4/c1-19-7-5-8-20(2)35(19)41-37(43)27-15-11-23-25-13-17-29-34-30(40(46)42(39(29)45)36-21(3)9-6-10-22(36)4)18-14-26(32(25)34)24-12-16-28(38(41)44)33(27)31(23)24/h5-18H,1-4H3
InChI Key:
NJOMGKAERDOZHP-UHFFFAOYSA-N
SMILES:
OC(=Nc1c(C)cccc1C)c1ccc2c3c1c(ccc3c1c3c2ccc(c3c(cc1)C(=O)O)C(=O)O)C(=Nc1c(C)cccc1C)O
Properties
Complexity:
1130
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
598.189g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
598.658g/mol
Monoisotopic Mass:
598.189g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
74.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.3
Literature
| Title | Journal |
|---|---|
| Highly emissive metal-organic framework composites by host-guest chemistry. | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 20100601 |
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