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

C81H64N10O4 — CID 20676664

About 1-[[4-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-[3-[[4-(4-methyl-N-(4-methylphenyl)anilino)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-[3-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide (PubChem CID 20676664) has the molecular formula C81H64N10O4 and a molecular weight of 1241.47 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-[3-[[4-(4-methyl-N-(4-methylphenyl)anilino)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-[3-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide
• PubChem CID: 20676664
• Molecular Formula: C81H64N10O4
• Molecular Weight: 1241.47 g/mol
• Exact Mass: 1240.51
• IUPAC Name: 1-[[4-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-[3-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide
• SMILES: CCc1ccccc1NOCc1cc2ccc3c4ccccc4[nH]c3c2c(/N=N/c2ccc(Nc3ccc(/N=N/c4c(O)c(C(=O)Nc5cccc(Cc6ccc(N(c7ccc(C)cc7)c7ccc(C)cc7)cc6)c5)cc5ccc6c7ccccc7[nH]c6c45)cc3)cc2)c1O
• InChI: InChI=1S/C81H64N10O4/c1-4-53-13-5-8-17-70(53)90-95-48-56-46-54-26-42-67-65-15-6-9-18-71(65)84-75(67)73(54)77(79(56)92)88-86-59-32-28-57(29-33-59)82-58-30-34-60(35-31-58)87-89-78-74-55(27-43-68-66-16-7-10-19-72(66)85-76(68)74)47-69(80(78)93)81(94)83-61-14-11-12-52(45-61)44-51-24-40-64(41-25-51)91(62-36-20-49(2)21-37-62)63-38-22-50(3)23-39-63/h5-43,45-47,82,84-85,90,92-93H,4,44,48H2,1-3H3,(H,83,94)/b88-86+,89-87+
• InChIKey: PXQXBEIOLKMHNU-XLJBNADCSA-N
• XLogP: 22.28
• TPSA: 187.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1241.47
LogP ≤ 5	22.28
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-[3-[[4-(4-methyl-N-(4-methylphenyl)anilino)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-[3-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide (CID 20676664) is 1-[[4-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-N-[3-[[4-(4-methyl-N-(4-methylphenyl)anilino)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-[3-[[4-(4-methyl-N-(4-methylphenyl)anilino)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-[3-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide is CCc1ccccc1NOCc1cc2ccc3c4ccccc4[nH]c3c2c(/N=N/c2ccc(Nc3ccc(/N=N/c4c(O)c(C(=O)Nc5cccc(Cc6ccc(N(c7ccc(C)cc7)c7ccc(C)cc7)cc6)c5)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-[3-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide?

The InChIKey is PXQXBEIOLKMHNU-XLJBNADCSA-N. The full InChI is InChI=1S/C81H64N10O4/c1-4-53-13-5-8-17-70(53)90-95-48-56-46-54-26-42-67-65-15-6-9-18-71(65)84-75(67)73(54)77(79(56)92)88-86-59-32-28-57(29-33-59)82-58-30-34-60(35-31-58)87-89-78-74-55(27-43-68-66-16-7-10-19-72(66)85-76(68)74)47-69(80(78)93)81(94)83-61-14-11-12-52(45-61)44-51-24-40-64(41-25-51)91(62-36-20-49(2)21-37-62)63-38-22-50(3)23-39-63/h5-43,45-47,82,84-85,90,92-93H,4,44,48H2,1-3H3,(H,83,94)/b88-86+,89-87+.

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-[3-[[4-(4-methyl-N-(4-methylphenyl)anilino)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-[3-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide has a molecular weight of 1241.47 g/mol, XLogP of 22.28, 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-[3-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]phenyl]-11H-benzo[a]carbazole-3-carboxamide is sourced from PubChem (CID 20676664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).