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

C58H41N9O4 — CID 20676650

About 1-[[4-[4-[[3-(anilinooxymethyl)-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-(anilinooxymethyl)-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-phenyl-11H-benzo[a]carbazole-3-carboxamide (PubChem CID 20676650) has the molecular formula C58H41N9O4 and a molecular weight of 928.03 g/mol. Its IUPAC name is 1-[[4-[4-[[3-(anilinooxymethyl)-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-(anilinooxymethyl)-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-phenyl-11H-benzo[a]carbazole-3-carboxamide
• PubChem CID: 20676650
• Molecular Formula: C58H41N9O4
• Molecular Weight: 928.03 g/mol
• Exact Mass: 927.33
• IUPAC Name: 1-[[4-[4-[[3-(anilinooxymethyl)-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-phenyl-11H-benzo[a]carbazole-3-carboxamide
• SMILES: O=C(Nc1ccccc1)c1cc2ccc3c4ccccc4[nH]c3c2c(/N=N/c2ccc(Nc3ccc(/N=N/c4c(O)c(CONc5ccccc5)cc5ccc6c7ccccc7[nH]c6c45)cc3)cc2)c1O
• InChI: InChI=1S/C58H41N9O4/c68-56-36(33-71-67-42-13-5-2-6-14-42)31-34-19-29-45-43-15-7-9-17-48(43)61-52(45)50(34)54(56)65-63-40-25-21-38(22-26-40)59-39-23-27-41(28-24-39)64-66-55-51-35(20-30-46-44-16-8-10-18-49(44)62-53(46)51)32-47(57(55)69)58(70)60-37-11-3-1-4-12-37/h1-32,59,61-62,67-69H,33H2,(H,60,70)/b65-63+,66-64+
• InChIKey: OYKGOQHYGPYCRD-QSPQIQFQSA-N
• XLogP: 16.04
• TPSA: 183.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.03
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[[3-(anilinooxymethyl)-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-(anilinooxymethyl)-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-phenyl-11H-benzo[a]carbazole-3-carboxamide (CID 20676650) is 1-[[4-[4-[[3-(anilinooxymethyl)-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-(anilinooxymethyl)-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-(anilinooxymethyl)-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-phenyl-11H-benzo[a]carbazole-3-carboxamide is O=C(Nc1ccccc1)c1cc2ccc3c4ccccc4[nH]c3c2c(/N=N/c2ccc(Nc3ccc(/N=N/c4c(O)c(CONc5ccccc5)cc5ccc6c7ccccc7[nH]c6c45)cc3)cc2)c1O.

What is the InChIKey of 1-[[4-[4-[[3-(anilinooxymethyl)-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 OYKGOQHYGPYCRD-QSPQIQFQSA-N. The full InChI is InChI=1S/C58H41N9O4/c68-56-36(33-71-67-42-13-5-2-6-14-42)31-34-19-29-45-43-15-7-9-17-48(43)61-52(45)50(34)54(56)65-63-40-25-21-38(22-26-40)59-39-23-27-41(28-24-39)64-66-55-51-35(20-30-46-44-16-8-10-18-49(44)62-53(46)51)32-47(57(55)69)58(70)60-37-11-3-1-4-12-37/h1-32,59,61-62,67-69H,33H2,(H,60,70)/b65-63+,66-64+.

What are the key properties of 1-[[4-[4-[[3-(anilinooxymethyl)-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-(anilinooxymethyl)-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 928.03 g/mol, XLogP of 16.04, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-[[3-(anilinooxymethyl)-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 20676650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).