Vat brown 1

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-1,3(16),4,6(15),8,10,12,18,21,23,25,28,31(44),32(41),34,36,38,42-octadecaene-7,14,20,27,33,40-hexone

CAS: 2475-33-4

Molecular Formula	`C42H18N2O6`
Molecular Weight	646.6 g/mol
LogP	7.7
Topological Polar Surface Area	134.0 A2
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	6
Rotatable Bonds	0
Exact Mass	646.1165
Heavy Atoms	50
Complexity	1460.0

Chemical Identifiers

CAS Number	2475-33-4
SMILES	`C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)C5=C6C7=C(C8=C(C=C7)C(=O)C9=CC=CC=C9C8=O)NC6=C1C(=C5N4)C(=O)C2=CC=CC=C2C1=O`
InChIKey	`DCYIADGZPJOOFN-UHFFFAOYSA-N`

📖 Product Overview

Vat brown 1 (CAS: 2475-33-4) is a chemical compound with molecular formula C42H18N2O6 and molecular weight 646.6 g/mol. Its IUPAC systematic name is 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-1,3(16),4,6(15),8,10,12,18,21,23,25,28,31(44),32(41),34,36,38,42-octadecaene-7,14,20,27,33,40-hexone. LogP 7.7 Topological Polar Surface Area 134.0 A2 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 6 Rotatable Bonds 0 Exact Mass 646.1165 Heavy Atoms 50 Complexity 1460.0 InChI Key: DCYIADGZPJOOFN-UHFFFAOYSA-N. SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)C5=C6C7=C(C8=C(C=C7)C(=O)C9=CC=CC=C9C8=O)NC6=C1C(=C5N4)C(=O)C2=CC=CC=C2C1=O.

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