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

C80H62N10O4 — CID 20676665

About 1-[[4-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]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-[2-[4-(N-phenylanilino)phenyl]ethyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide (PubChem CID 20676665) has the molecular formula C80H62N10O4 and a molecular weight of 1227.44 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-[2-[4-(N-phenylanilino)phenyl]ethyl]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-[2-[4-(N-phenylanilino)phenyl]ethyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide
• PubChem CID: 20676665
• Molecular Formula: C80H62N10O4
• Molecular Weight: 1227.44 g/mol
• Exact Mass: 1226.50
• 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-[2-[4-(N-phenylanilino)phenyl]ethyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide
• SMILES: CCc1ccccc1NOCc1cc2ccc3c4ccccc4[nH]c3c2c(/N=N/c2ccc(Nc3ccc(/N=N/c4c(O)c(C(=O)Nc5ccc(CCc6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5)cc5ccc6c7ccccc7[nH]c6c45)cc3)cc2)c1O
• InChI: InChI=1S/C80H62N10O4/c1-2-52-15-9-12-22-69(52)89-94-49-55-47-53-31-45-66-64-20-10-13-23-70(64)83-74(66)72(53)76(78(55)91)87-85-59-39-35-56(36-40-59)81-57-37-41-60(42-38-57)86-88-77-73-54(32-46-67-65-21-11-14-24-71(65)84-75(67)73)48-68(79(77)92)80(93)82-58-33-27-50(28-34-58)25-26-51-29-43-63(44-30-51)90(61-16-5-3-6-17-61)62-18-7-4-8-19-62/h3-24,27-48,81,83-84,89,91-92H,2,25-26,49H2,1H3,(H,82,93)/b87-85+,88-86+
• InChIKey: CQRAMVJCOHABRD-XTQOEIJMSA-N
• XLogP: 21.86
• TPSA: 187.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1227.44
LogP ≤ 5	21.86
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'}

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-[2-[4-(N-phenylanilino)phenyl]ethyl]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-[2-[4-(N-phenylanilino)phenyl]ethyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide (CID 20676665) is 1-[[4-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]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-[2-[4-(N-phenylanilino)phenyl]ethyl]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-[2-[4-(N-phenylanilino)phenyl]ethyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide is CCc1ccccc1NOCc1cc2ccc3c4ccccc4[nH]c3c2c(/N=N/c2ccc(Nc3ccc(/N=N/c4c(O)c(C(=O)Nc5ccc(CCc6ccc(N(c7ccccc7)c7ccccc7)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-[2-[4-(N-phenylanilino)phenyl]ethyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide?

The InChIKey is CQRAMVJCOHABRD-XTQOEIJMSA-N. The full InChI is InChI=1S/C80H62N10O4/c1-2-52-15-9-12-22-69(52)89-94-49-55-47-53-31-45-66-64-20-10-13-23-70(64)83-74(66)72(53)76(78(55)91)87-85-59-39-35-56(36-40-59)81-57-37-41-60(42-38-57)86-88-77-73-54(32-46-67-65-21-11-14-24-71(65)84-75(67)73)48-68(79(77)92)80(93)82-58-33-27-50(28-34-58)25-26-51-29-43-63(44-30-51)90(61-16-5-3-6-17-61)62-18-7-4-8-19-62/h3-24,27-48,81,83-84,89,91-92H,2,25-26,49H2,1H3,(H,82,93)/b87-85+,88-86+.

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-[2-[4-(N-phenylanilino)phenyl]ethyl]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-[2-[4-(N-phenylanilino)phenyl]ethyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide has a molecular weight of 1227.44 g/mol, XLogP of 21.86, 19 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-[2-[4-(N-phenylanilino)phenyl]ethyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide is sourced from PubChem (CID 20676665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).