1-[[4-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide

C82H64N10O4 — CID 20676666

About 1-[[4-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide

1-[[4-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide (PubChem CID 20676666) has the molecular formula C82H64N10O4 and a molecular weight of 1253.48 g/mol. Its IUPAC name is 1-[[4-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide
• PubChem CID: 20676666
• Molecular Formula: C82H64N10O4
• Molecular Weight: 1253.48 g/mol
• Exact Mass: 1252.51
• IUPAC Name: 1-[[4-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide
• SMILES: CCc1ccccc1NOCc1cc2ccc3c4ccccc4[nH]c3c2c(/N=N/c2ccc(Nc3ccc(/N=N/c4c(O)c(C(=O)Nc5ccc(/C=C/c6ccc(N(c7ccc(C)cc7)c7ccc(C)cc7)cc6)cc5)cc5ccc6c7ccccc7[nH]c6c45)cc3)cc2)c1O
• InChI: InChI=1S/C82H64N10O4/c1-4-54-11-5-8-14-71(54)91-96-49-57-47-55-27-45-68-66-12-6-9-15-72(66)85-76(68)74(55)78(80(57)93)89-87-61-35-31-58(32-36-61)83-59-33-37-62(38-34-59)88-90-79-75-56(28-46-69-67-13-7-10-16-73(67)86-77(69)75)48-70(81(79)94)82(95)84-60-29-23-52(24-30-60)21-22-53-25-43-65(44-26-53)92(63-39-17-50(2)18-40-63)64-41-19-51(3)20-42-64/h5-48,83,85-86,91,93-94H,4,49H2,1-3H3,(H,84,95)/b22-21+,89-87+,90-88+
• InChIKey: AJNOAHLYZPZKPR-OGPUIQHESA-N
• XLogP: 22.86
• TPSA: 187.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1253.48
LogP ≤ 5	22.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide?

The IUPAC name of 1-[[4-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide (CID 20676666) is 1-[[4-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide.

What is the SMILES notation for 1-[[4-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide?

The canonical SMILES for 1-[[4-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide is CCc1ccccc1NOCc1cc2ccc3c4ccccc4[nH]c3c2c(/N=N/c2ccc(Nc3ccc(/N=N/c4c(O)c(C(=O)Nc5ccc(/C=C/c6ccc(N(c7ccc(C)cc7)c7ccc(C)cc7)cc6)cc5)cc5ccc6c7ccccc7[nH]c6c45)cc3)cc2)c1O.

What is the InChIKey of 1-[[4-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide?

The InChIKey is AJNOAHLYZPZKPR-OGPUIQHESA-N. The full InChI is InChI=1S/C82H64N10O4/c1-4-54-11-5-8-14-71(54)91-96-49-57-47-55-27-45-68-66-12-6-9-15-72(66)85-76(68)74(55)78(80(57)93)89-87-61-35-31-58(32-36-61)83-59-33-37-62(38-34-59)88-90-79-75-56(28-46-69-67-13-7-10-16-73(67)86-77(69)75)48-70(81(79)94)82(95)84-60-29-23-52(24-30-60)21-22-53-25-43-65(44-26-53)92(63-39-17-50(2)18-40-63)64-41-19-51(3)20-42-64/h5-48,83,85-86,91,93-94H,4,49H2,1-3H3,(H,84,95)/b22-21+,89-87+,90-88+.

What are the key properties of 1-[[4-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide?

1-[[4-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide has a molecular weight of 1253.48 g/mol, XLogP of 22.86, 18 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide is sourced from PubChem (CID 20676666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).