1-[[4-[4-[[3-[(2-ethylphenyl)-(hydroxyamino)methyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-phenyl-11H-benzo[a]carbazole-3-carboxamide

C60H45N9O4 — CID 20676660

About 1-[[4-[4-[[3-[(2-ethylphenyl)-(hydroxyamino)methyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-phenyl-11H-benzo[a]carbazole-3-carboxamide

1-[[4-[4-[[3-[(2-ethylphenyl)-(hydroxyamino)methyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-phenyl-11H-benzo[a]carbazole-3-carboxamide (PubChem CID 20676660) has the molecular formula C60H45N9O4 and a molecular weight of 956.08 g/mol. Its IUPAC name is 1-[[4-[4-[[3-[(2-ethylphenyl)-(hydroxyamino)methyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-phenyl-11H-benzo[a]carbazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-[4-[[3-[(2-ethylphenyl)-(hydroxyamino)methyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-phenyl-11H-benzo[a]carbazole-3-carboxamide
• PubChem CID: 20676660
• Molecular Formula: C60H45N9O4
• Molecular Weight: 956.08 g/mol
• Exact Mass: 955.36
• IUPAC Name: 1-[[4-[4-[[3-[(2-ethylphenyl)-(hydroxyamino)methyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-phenyl-11H-benzo[a]carbazole-3-carboxamide
• SMILES: CCc1ccccc1C(NO)c1cc2ccc3c4ccccc4[nH]c3c2c(/N=N/c2ccc(Nc3ccc(/N=N/c4c(O)c(C(=O)Nc5ccccc5)cc5ccc6c7ccccc7[nH]c6c45)cc3)cc2)c1O
• InChI: InChI=1S/C60H45N9O4/c1-2-34-12-6-7-15-42(34)53(69-73)47-32-35-20-30-45-43-16-8-10-18-49(43)63-54(45)51(35)56(58(47)70)67-65-40-26-22-38(23-27-40)61-39-24-28-41(29-25-39)66-68-57-52-36(21-31-46-44-17-9-11-19-50(44)64-55(46)52)33-48(59(57)71)60(72)62-37-13-4-3-5-14-37/h3-33,53,61,63-64,69-71,73H,2H2,1H3,(H,62,72)/b67-65+,68-66+
• InChIKey: VHKGMEJCKKNHFE-QHPKXGADSA-N
• XLogP: 16.13
• TPSA: 194.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.08
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[4-[[3-[(2-ethylphenyl)-(hydroxyamino)methyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-phenyl-11H-benzo[a]carbazole-3-carboxamide (CID 20676660) is 1-[[4-[4-[[3-[(2-ethylphenyl)-(hydroxyamino)methyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-phenyl-11H-benzo[a]carbazole-3-carboxamide.

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

The canonical SMILES for 1-[[4-[4-[[3-[(2-ethylphenyl)-(hydroxyamino)methyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-phenyl-11H-benzo[a]carbazole-3-carboxamide is CCc1ccccc1C(NO)c1cc2ccc3c4ccccc4[nH]c3c2c(/N=N/c2ccc(Nc3ccc(/N=N/c4c(O)c(C(=O)Nc5ccccc5)cc5ccc6c7ccccc7[nH]c6c45)cc3)cc2)c1O.

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

The InChIKey is VHKGMEJCKKNHFE-QHPKXGADSA-N. The full InChI is InChI=1S/C60H45N9O4/c1-2-34-12-6-7-15-42(34)53(69-73)47-32-35-20-30-45-43-16-8-10-18-49(43)63-54(45)51(35)56(58(47)70)67-65-40-26-22-38(23-27-40)61-39-24-28-41(29-25-39)66-68-57-52-36(21-31-46-44-17-9-11-19-50(44)64-55(46)52)33-48(59(57)71)60(72)62-37-13-4-3-5-14-37/h3-33,53,61,63-64,69-71,73H,2H2,1H3,(H,62,72)/b67-65+,68-66+.

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

1-[[4-[4-[[3-[(2-ethylphenyl)-(hydroxyamino)methyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-phenyl-11H-benzo[a]carbazole-3-carboxamide has a molecular weight of 956.08 g/mol, XLogP of 16.13, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-[[3-[(2-ethylphenyl)-(hydroxyamino)methyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-phenyl-11H-benzo[a]carbazole-3-carboxamide is sourced from PubChem (CID 20676660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).