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85702-66-5 | Dinaphtho[2,3-a:2',3'-i]naphth[2',3':6,7]indolo[2,3-c]carbazole-5,7,12,17,22,24-hexone,2-(2-benzoxazolyl)-6,23-dihydro-
CAS No: 85702-66-5 Catalog No: AG004T4F MDL No:
Product Description
Catalog Number:
AG004T4F
Chemical Name:
Dinaphtho[2,3-a:2',3'-i]naphth[2',3':6,7]indolo[2,3-c]carbazole-5,7,12,17,22,24-hexone,2-(2-benzoxazolyl)-6,23-dihydro-
CAS Number:
85702-66-5
Molecular Formula:
C49H21N3O7
Molecular Weight:
763.7069
IUPAC Name:
40-(1,3-benzoxazol-2-yl)-17,30-diazaundecacyclo[27.15.0.02,18.03,16.06,15.08,13.019,28.021,26.031,44.032,41.034,39]tetratetraconta-1(44),2,6(15),8,10,12,16,18,20,22,25,27,29,31,33,38,40,42-octadecaene-4,7,14,24,35,37-hexone
InChI:
InChI=1S/C49H21N3O7/c53-22-10-9-20-14-30-31(15-21(20)13-22)44-39(42-41-36(56)19-33-40(46(41)52-45(30)42)48(58)26-6-2-1-5-25(26)47(33)57)27-12-11-24-32(43(27)51-44)18-28-29(16-23(54)17-35(28)55)38(24)49-50-34-7-3-4-8-37(34)59-49/h1-16,18H,17,19H2
InChI Key:
FIFJZTGMNFUDQC-UHFFFAOYSA-N
SMILES:
O=C1C=Cc2c(=C1)cc1c(c2)c2N=c3c(=c2cc1)c1c2C(=O)CC4=C(c2[nH]c1c1c3C(=O)c2ccccc2C1=O)C(=O)c1c(C4=O)cc(cc1)c1nc2c(o1)cccc2
EC Number:
288-258-2
Properties
Complexity:
2890
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
763.138g/mol
Formal Charge:
0
Heavy Atom Count:
59
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
763.721g/mol
Monoisotopic Mass:
763.138g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
153A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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