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2278-50-4 | 1H-Benz[6,7]indazolo[2,3,4-fgh]naphth[2'',3'':6',7']indolo[3',2':5,6]anthra[2,1,9-mna]acridine-2,7,10,15-tetrone
CAS No: 2278-50-4 Catalog No: AG006WK0 MDL No:MFCD01939424
Product Description
Catalog Number:
AG006WK0
Chemical Name:
1H-Benz[6,7]indazolo[2,3,4-fgh]naphth[2'',3'':6',7']indolo[3',2':5,6]anthra[2,1,9-mna]acridine-2,7,10,15-tetrone
CAS Number:
2278-50-4
Molecular Formula:
C45H19N3O4
Molecular Weight:
665.6501
MDL Number:
MFCD01939424
IUPAC Name:
6,42,48-triazatridecacyclo[25.18.2.139,42.02,22.05,21.07,20.08,17.010,15.024,46.028,41.031,40.033,38.043,47]octatetraconta-1(45),2(22),3,5(21),7(20),8(17),10,12,14,18,24(46),25,27(47),28(41),29,31(40),33,35,37,39(48),43-henicosaene-9,16,23,32-tetrone
InChI:
InChI=1S/C45H19N3O4/c49-42-24-6-2-1-5-22(24)40-37-29(42)13-10-23-21-9-12-28-33-19(16-18-32(35(21)33)48(47-40)41(23)37)20-15-17-31-34(36(20)45(28)52)27-11-14-30-38(39(27)46-31)44(51)26-8-4-3-7-25(26)43(30)50/h1-18,46H
InChI Key:
VUSWQWZUVYOZAY-UHFFFAOYSA-N
SMILES:
O=C1c2ccccc2C(=O)c2c1c1[nH]c3c(c1cc2)c1c(=O)c2ccc4c5c2c(c1cc3)ccc5n1c2c4ccc3c2c(n1)c1ccccc1c3=O
EC Number:
218-906-1
Properties
Complexity:
1610
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
665.138g/mol
Formal Charge:
0
Heavy Atom Count:
52
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
665.664g/mol
Monoisotopic Mass:
665.138g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.9
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