ethane;2-hydroxy-N-phenyl-1-[[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]-11H-benzo[a]carbazole-3-carboxamide

C39H26Cl4N6O3 — CID 136658590

IUPACethane;2-hydroxy-N-phenyl-1-[[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]-11H-benzo[a]carbazole-3-carboxamide
SMILESCC.O=C(Nc1ccccc1)c1cc2ccc3c4ccccc4[nH]c3c2c(/N=N/c2ccc(/N=C3\NC(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c43)cc2)c1O
InChIInChI=1S/C37H20Cl4N6O3.C2H6/c38-28-26-27(29(39)31(41)30(28)40)37(50)45-35(26)42-19-11-13-20(14-12-19)46-47-33-25-17(10-15-22-21-8-4-5-9-24(21)44-32(22)25)16-23(34(33)48)36(49)43-18-6-2-1-3-7-18;1-2/h1-16,44,48H,(H,43,49)(H,42,45,50);1-2H3/b47-46+;
InChIKeyZWJPJYAARMIFLG-VZGVLASBSA-N
MW768.49 g/mol
LogP12.31
Rot. Bonds5

About ethane;2-hydroxy-N-phenyl-1-[[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]-11H-benzo[a]carbazole-3-carboxamide

ethane;2-hydroxy-N-phenyl-1-[[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]-11H-benzo[a]carbazole-3-carboxamide (PubChem CID 136658590) has the molecular formula C39H26Cl4N6O3 and a molecular weight of 768.49 g/mol. Its IUPAC name is ethane;2-hydroxy-N-phenyl-1-[[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]-11H-benzo[a]carbazole-3-carboxamide.

Molecular Properties

Compound Nameethane;2-hydroxy-N-phenyl-1-[[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]-11H-benzo[a]carbazole-3-carboxamide
PubChem CID136658590
Molecular FormulaC39H26Cl4N6O3
Molecular Weight768.49 g/mol
Exact Mass766.08
IUPAC Nameethane;2-hydroxy-N-phenyl-1-[[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]-11H-benzo[a]carbazole-3-carboxamide
SMILESCC.O=C(Nc1ccccc1)c1cc2ccc3c4ccccc4[nH]c3c2c(/N=N/c2ccc(/N=C3\NC(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c43)cc2)c1O
InChIInChI=1S/C37H20Cl4N6O3.C2H6/c38-28-26-27(29(39)31(41)30(28)40)37(50)45-35(26)42-19-11-13-20(14-12-19)46-47-33-25-17(10-15-22-21-8-4-5-9-24(21)44-32(22)25)16-23(34(33)48)36(49)43-18-6-2-1-3-7-18;1-2/h1-16,44,48H,(H,43,49)(H,42,45,50);1-2H3/b47-46+;
InChIKeyZWJPJYAARMIFLG-VZGVLASBSA-N
XLogP12.31
TPSA131.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.49
LogP ≤ 512.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4,5,6,7-tetrachloro-3-[4-[(2-hydroxy-3-methyl-11H-benzo[a]carbazol-1-yl)diazenyl]phenyl]iminoisoindol-1-one
CID 136600891
3-[4-[[3-(anilinooxymethyl)-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]imino-4,6,7-trichloro-5-methylisoindol-1-one
CID 136951613
2-hydroxy-1-[[4-[(1E,3E,5E,7E)-8-[4-[[2-hydroxy-3-(phenylcarbamoyl)-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]octa-1,3,5,7-tetraenyl]phenyl]diazenyl]-N-phenyl-11H-benzo[a]carbazole-3-carboxamide
CID 139655308
1-[[4-[[(3E)-3-(2,4-dioxo-1H-quinolin-3-ylidene)isoindol-1-ylidene]amino]phenyl]diazenyl]-2-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-11H-benzo[a]carbazole-3-carboxamide
CID 137495995
2-[(Z)-but-1-en-3-ynyl]-8-hydroxy-N-(4-hydroxy-2-methylphenyl)-3-methyl-9-[[4-[(4,6,7-trichloro-5-methyl-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]-1H-benzo[g]indole-7-carboxamide
CID 142292624
3-[2,6-dihydroxy-3-(2-oxoindol-3-yl)furo[2,3-f][1]benzofuran-7-yl]indol-2-one;(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-(4-phenyldiazenylnaphthalen-1-yl)diazene;2-hydroxy-N-(4-methoxy-2-methylphenyl)-1-[[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]-11H-benzo[a]carbazole-3-carboxamide
CID 158767510
1-[[4-(3-aminopentan-3-yl)phenyl]diazenyl]-2-hydroxy-N-(2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide
CID 136620032
2-hydroxy-N-(4-methoxy-2-methylphenyl)-1-(naphthalen-1-yldiazenyl)-11H-benzo[a]carbazole-3-carboxamide
CID 148944384
N-(3-chlorophenyl)-4-[[7-[[3-[(3-chlorophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxamide
CID 135584933
3-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-4-phenyldiazenylnaphthalene-2-carboxamide;methane
CID 162195447
3-hydroxy-4-[[7-[[2-hydroxy-3-[(3-methylphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-N-phenylnaphthalene-2-carboxamide
CID 135731626
ethane;3-[(2-ethylanilino)oxymethyl]-1-[[4-(methylamino)phenyl]diazenyl]-11H-benzo[a]carbazol-2-ol
CID 136618865

Frequently Asked Questions

What is the IUPAC name of ethane;2-hydroxy-N-phenyl-1-[[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]-11H-benzo[a]carbazole-3-carboxamide?
The IUPAC name of ethane;2-hydroxy-N-phenyl-1-[[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]-11H-benzo[a]carbazole-3-carboxamide (CID 136658590) is ethane;2-hydroxy-N-phenyl-1-[[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]-11H-benzo[a]carbazole-3-carboxamide.
What is the SMILES notation for ethane;2-hydroxy-N-phenyl-1-[[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]-11H-benzo[a]carbazole-3-carboxamide?
The canonical SMILES for ethane;2-hydroxy-N-phenyl-1-[[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]-11H-benzo[a]carbazole-3-carboxamide is CC.O=C(Nc1ccccc1)c1cc2ccc3c4ccccc4[nH]c3c2c(/N=N/c2ccc(/N=C3\NC(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c43)cc2)c1O.
What is the InChIKey of ethane;2-hydroxy-N-phenyl-1-[[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]-11H-benzo[a]carbazole-3-carboxamide?
The InChIKey is ZWJPJYAARMIFLG-VZGVLASBSA-N. The full InChI is InChI=1S/C37H20Cl4N6O3.C2H6/c38-28-26-27(29(39)31(41)30(28)40)37(50)45-35(26)42-19-11-13-20(14-12-19)46-47-33-25-17(10-15-22-21-8-4-5-9-24(21)44-32(22)25)16-23(34(33)48)36(49)43-18-6-2-1-3-7-18;1-2/h1-16,44,48H,(H,43,49)(H,42,45,50);1-2H3/b47-46+;.
What are the key properties of ethane;2-hydroxy-N-phenyl-1-[[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]-11H-benzo[a]carbazole-3-carboxamide?
ethane;2-hydroxy-N-phenyl-1-[[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]-11H-benzo[a]carbazole-3-carboxamide has a molecular weight of 768.49 g/mol, XLogP of 12.31, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-hydroxy-N-phenyl-1-[[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]-11H-benzo[a]carbazole-3-carboxamide is sourced from PubChem (CID 136658590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).