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

C58H41N9O4 — CID 20676644

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

2-hydroxy-1-[[4-[4-[[2-hydroxy-3-[(hydroxyamino)-phenylmethyl]-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-N-phenyl-11H-benzo[a]carbazole-3-carboxamide (PubChem CID 20676644) has the molecular formula C58H41N9O4 and a molecular weight of 928.03 g/mol. Its IUPAC name is 2-hydroxy-1-[[4-[4-[[2-hydroxy-3-[(hydroxyamino)-phenylmethyl]-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-N-phenyl-11H-benzo[a]carbazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-hydroxy-1-[[4-[4-[[2-hydroxy-3-[(hydroxyamino)-phenylmethyl]-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-N-phenyl-11H-benzo[a]carbazole-3-carboxamide
• PubChem CID: 20676644
• Molecular Formula: C58H41N9O4
• Molecular Weight: 928.03 g/mol
• Exact Mass: 927.33
• IUPAC Name: 2-hydroxy-1-[[4-[4-[[2-hydroxy-3-[(hydroxyamino)-phenylmethyl]-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-N-phenyl-11H-benzo[a]carbazole-3-carboxamide
• SMILES: O=C(Nc1ccccc1)c1cc2ccc3c4ccccc4[nH]c3c2c(/N=N/c2ccc(Nc3ccc(/N=N/c4c(O)c(C(NO)c5ccccc5)cc5ccc6c7ccccc7[nH]c6c45)cc3)cc2)c1O
• InChI: InChI=1S/C58H41N9O4/c68-56-45(51(67-71)33-11-3-1-4-12-33)31-34-19-29-43-41-15-7-9-17-47(41)61-52(43)49(34)54(56)65-63-39-25-21-37(22-26-39)59-38-23-27-40(28-24-38)64-66-55-50-35(20-30-44-42-16-8-10-18-48(42)62-53(44)50)32-46(57(55)69)58(70)60-36-13-5-2-6-14-36/h1-32,51,59,61-62,67-69,71H,(H,60,70)/b65-63+,66-64+
• InChIKey: CTSLATRWUWQUGW-QSPQIQFQSA-N
• XLogP: 15.57
• TPSA: 194.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.03
LogP ≤ 5	15.57
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 2-hydroxy-1-[[4-[4-[[2-hydroxy-3-[(hydroxyamino)-phenylmethyl]-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-N-phenyl-11H-benzo[a]carbazole-3-carboxamide?

The IUPAC name of 2-hydroxy-1-[[4-[4-[[2-hydroxy-3-[(hydroxyamino)-phenylmethyl]-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-N-phenyl-11H-benzo[a]carbazole-3-carboxamide (CID 20676644) is 2-hydroxy-1-[[4-[4-[[2-hydroxy-3-[(hydroxyamino)-phenylmethyl]-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-N-phenyl-11H-benzo[a]carbazole-3-carboxamide.

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

The canonical SMILES for 2-hydroxy-1-[[4-[4-[[2-hydroxy-3-[(hydroxyamino)-phenylmethyl]-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-N-phenyl-11H-benzo[a]carbazole-3-carboxamide is O=C(Nc1ccccc1)c1cc2ccc3c4ccccc4[nH]c3c2c(/N=N/c2ccc(Nc3ccc(/N=N/c4c(O)c(C(NO)c5ccccc5)cc5ccc6c7ccccc7[nH]c6c45)cc3)cc2)c1O.

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

The InChIKey is CTSLATRWUWQUGW-QSPQIQFQSA-N. The full InChI is InChI=1S/C58H41N9O4/c68-56-45(51(67-71)33-11-3-1-4-12-33)31-34-19-29-43-41-15-7-9-17-47(41)61-52(43)49(34)54(56)65-63-39-25-21-37(22-26-39)59-38-23-27-40(28-24-38)64-66-55-50-35(20-30-44-42-16-8-10-18-48(42)62-53(44)50)32-46(57(55)69)58(70)60-36-13-5-2-6-14-36/h1-32,51,59,61-62,67-69,71H,(H,60,70)/b65-63+,66-64+.

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

2-hydroxy-1-[[4-[4-[[2-hydroxy-3-[(hydroxyamino)-phenylmethyl]-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-N-phenyl-11H-benzo[a]carbazole-3-carboxamide has a molecular weight of 928.03 g/mol, XLogP of 15.57, 11 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-1-[[4-[4-[[2-hydroxy-3-[(hydroxyamino)-phenylmethyl]-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-N-phenyl-11H-benzo[a]carbazole-3-carboxamide is sourced from PubChem (CID 20676644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).