Vat Brown 3

N-(28-benzamido-6,13,19,26-tetraoxo-16-azaheptacyclo[15.12.0.02,15.05,14.07,12.018,27.020,25]nonacosa-1(29),2(15),3,5(14),7(12),8,10,17,20,22,24,27-dodecaen-8-yl)benzamide

CAS: 131-92-0

Molecular Formula	`C42H23N3O6`
Molecular Weight	665.6 g/mol
LogP	8.1
Topological Polar Surface Area	142.0 A2
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	6
Rotatable Bonds	4
Exact Mass	665.1587
Heavy Atoms	51
Complexity	1450.0

Chemical Identifiers

CAS Number	131-92-0
SMILES	`C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C5=C(C=C4)C6=CC(=C7C(=C6N5)C(=O)C8=CC=CC=C8C7=O)NC(=O)C9=CC=CC=C9`
InChIKey	`AAKMSGQPNUGLAZ-UHFFFAOYSA-N`

📖 Product Overview

Vat Brown 3 (CAS: 131-92-0) is a chemical compound with molecular formula C42H23N3O6 and molecular weight 665.6 g/mol. Its IUPAC systematic name is N-(28-benzamido-6,13,19,26-tetraoxo-16-azaheptacyclo[15.12.0.02,15.05,14.07,12.018,27.020,25]nonacosa-1(29),2(15),3,5(14),7(12),8,10,17,20,22,24,27-dodecaen-8-yl)benzamide. LogP 8.1 Topological Polar Surface Area 142.0 A2 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 6 Rotatable Bonds 4 Exact Mass 665.1587 Heavy Atoms 51 Complexity 1450.0 InChI Key: AAKMSGQPNUGLAZ-UHFFFAOYSA-N. SMILES: C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C5=C(C=C4)C6=CC(=C7C(=C6N5)C(=O)C8=CC=CC=C8C7=O)NC(=O)C9=CC=CC=C9.

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