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

C40H27Cl3N6O4 — CID 142292624

IUPAC2-[(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
SMILESC#C/C=C\c1[nH]c2c(ccc3cc(C(=O)Nc4ccc(O)cc4C)c(O)c(/N=N/c4ccc(/N=C5\NC(=O)c6c(Cl)c(C)c(Cl)c(Cl)c65)cc4)c32)c1C
InChIInChI=1S/C40H27Cl3N6O4/c1-5-6-7-28-19(3)25-14-8-21-17-26(39(52)46-27-15-13-24(50)16-18(27)2)37(51)36(29(21)35(25)45-28)49-48-23-11-9-22(10-12-23)44-38-30-31(40(53)47-38)32(41)20(4)33(42)34(30)43/h1,6-17,45,50-51H,2-4H3,(H,46,52)(H,44,47,53)/b7-6-,49-48+
InChIKeyPSAKGNGLGPVSOQ-NSSHBFGXSA-N
MW762.05 g/mol
LogP10.75
Rot. Bonds6

About 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

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 (PubChem CID 142292624) has the molecular formula C40H27Cl3N6O4 and a molecular weight of 762.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID142292624
Molecular FormulaC40H27Cl3N6O4
Molecular Weight762.05 g/mol
Exact Mass760.12
IUPAC Name2-[(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
SMILESC#C/C=C\c1[nH]c2c(ccc3cc(C(=O)Nc4ccc(O)cc4C)c(O)c(/N=N/c4ccc(/N=C5\NC(=O)c6c(Cl)c(C)c(Cl)c(Cl)c65)cc4)c32)c1C
InChIInChI=1S/C40H27Cl3N6O4/c1-5-6-7-28-19(3)25-14-8-21-17-26(39(52)46-27-15-13-24(50)16-18(27)2)37(51)36(29(21)35(25)45-28)49-48-23-11-9-22(10-12-23)44-38-30-31(40(53)47-38)32(41)20(4)33(42)34(30)43/h1,6-17,45,50-51H,2-4H3,(H,46,52)(H,44,47,53)/b7-6-,49-48+
InChIKeyPSAKGNGLGPVSOQ-NSSHBFGXSA-N
XLogP10.75
TPSA151.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.05
LogP ≤ 510.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C/C=C\c1[nH]c2c(ccc3cc(C(=O)Nc4ccc(O)cc4C)c(O)c(/N=N/c4ccc(/N=C5\NC(=O)c6c(Cl)c(C)c(Cl)c(Cl)c65)cc4)c32)c1C.
What is the InChIKey of 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?
The InChIKey is PSAKGNGLGPVSOQ-NSSHBFGXSA-N. The full InChI is InChI=1S/C40H27Cl3N6O4/c1-5-6-7-28-19(3)25-14-8-21-17-26(39(52)46-27-15-13-24(50)16-18(27)2)37(51)36(29(21)35(25)45-28)49-48-23-11-9-22(10-12-23)44-38-30-31(40(53)47-38)32(41)20(4)33(42)34(30)43/h1,6-17,45,50-51H,2-4H3,(H,46,52)(H,44,47,53)/b7-6-,49-48+.
What are the key properties of 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?
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 has a molecular weight of 762.05 g/mol, XLogP of 10.75, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142292624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).