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

C79H60N10O4 — CID 20676663

About 1-[[4-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-[2-[[4-(N-phenylanilino)phenyl]methyl]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-[2-[[4-(N-phenylanilino)phenyl]methyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide (PubChem CID 20676663) has the molecular formula C79H60N10O4 and a molecular weight of 1213.41 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-[2-[[4-(N-phenylanilino)phenyl]methyl]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-[2-[[4-(N-phenylanilino)phenyl]methyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide
• PubChem CID: 20676663
• Molecular Formula: C79H60N10O4
• Molecular Weight: 1213.41 g/mol
• Exact Mass: 1212.48
• IUPAC Name: 1-[[4-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-[2-[[4-(N-phenylanilino)phenyl]methyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide
• SMILES: CCc1ccccc1NOCc1cc2ccc3c4ccccc4[nH]c3c2c(/N=N/c2ccc(Nc3ccc(/N=N/c4c(O)c(C(=O)Nc5ccccc5Cc5ccc(N(c6ccccc6)c6ccccc6)cc5)cc5ccc6c7ccccc7[nH]c6c45)cc3)cc2)c1O
• InChI: InChI=1S/C79H60N10O4/c1-2-50-17-9-14-26-68(50)88-93-48-54-46-52-31-43-64-62-23-11-15-27-69(62)81-73(64)71(52)75(77(54)90)86-84-57-37-33-55(34-38-57)80-56-35-39-58(40-36-56)85-87-76-72-53(32-44-65-63-24-12-16-28-70(63)82-74(65)72)47-66(78(76)91)79(92)83-67-25-13-10-18-51(67)45-49-29-41-61(42-30-49)89(59-19-5-3-6-20-59)60-21-7-4-8-22-60/h3-44,46-47,80-82,88,90-91H,2,45,48H2,1H3,(H,83,92)/b86-84+,87-85+
• InChIKey: OCHAVOUBGFRVBD-REIUNQNUSA-N
• XLogP: 21.67
• TPSA: 187.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1213.41
LogP ≤ 5	21.67
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-[2-[[4-(N-phenylanilino)phenyl]methyl]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-[2-[[4-(N-phenylanilino)phenyl]methyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide (CID 20676663) is 1-[[4-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-[2-[[4-(N-phenylanilino)phenyl]methyl]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-[2-[[4-(N-phenylanilino)phenyl]methyl]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-[2-[[4-(N-phenylanilino)phenyl]methyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide is CCc1ccccc1NOCc1cc2ccc3c4ccccc4[nH]c3c2c(/N=N/c2ccc(Nc3ccc(/N=N/c4c(O)c(C(=O)Nc5ccccc5Cc5ccc(N(c6ccccc6)c6ccccc6)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-[2-[[4-(N-phenylanilino)phenyl]methyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide?

The InChIKey is OCHAVOUBGFRVBD-REIUNQNUSA-N. The full InChI is InChI=1S/C79H60N10O4/c1-2-50-17-9-14-26-68(50)88-93-48-54-46-52-31-43-64-62-23-11-15-27-69(62)81-73(64)71(52)75(77(54)90)86-84-57-37-33-55(34-38-57)80-56-35-39-58(40-36-56)85-87-76-72-53(32-44-65-63-24-12-16-28-70(63)82-74(65)72)47-66(78(76)91)79(92)83-67-25-13-10-18-51(67)45-49-29-41-61(42-30-49)89(59-19-5-3-6-20-59)60-21-7-4-8-22-60/h3-44,46-47,80-82,88,90-91H,2,45,48H2,1H3,(H,83,92)/b86-84+,87-85+.

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-[2-[[4-(N-phenylanilino)phenyl]methyl]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-[2-[[4-(N-phenylanilino)phenyl]methyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide has a molecular weight of 1213.41 g/mol, XLogP of 21.67, 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-[2-[[4-(N-phenylanilino)phenyl]methyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide is sourced from PubChem (CID 20676663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).