2-amino-1-[[6-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]-N-[4-[[3-[(2-ethylphenyl)carbamoyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]anilino]-3-pyridinyl]diazenyl]-N-(2-ethylphenyl)-11H-benzo[a]carbazole-3-carboxamide

C92H71N15O5 — CID 22964780

About 2-amino-1-[[6-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]-N-[4-[[3-[(2-ethylphenyl)carbamoyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]anilino]-3-pyridinyl]diazenyl]-N-(2-ethylphenyl)-11H-benzo[a]carbazole-3-carboxamide

2-amino-1-[[6-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]-N-[4-[[3-[(2-ethylphenyl)carbamoyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]anilino]-3-pyridinyl]diazenyl]-N-(2-ethylphenyl)-11H-benzo[a]carbazole-3-carboxamide (PubChem CID 22964780) has the molecular formula C92H71N15O5 and a molecular weight of 1466.68 g/mol. Its IUPAC name is 2-amino-1-[[6-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]-N-[4-[[3-[(2-ethylphenyl)carbamoyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]anilino]-3-pyridinyl]diazenyl]-N-(2-ethylphenyl)-11H-benzo[a]carbazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-1-[[6-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]-N-[4-[[3-[(2-ethylphenyl)carbamoyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]anilino]-3-pyridinyl]diazenyl]-N-(2-ethylphenyl)-11H-benzo[a]carbazole-3-carboxamide
• PubChem CID: 22964780
• Molecular Formula: C92H71N15O5
• Molecular Weight: 1466.68 g/mol
• Exact Mass: 1465.58
• IUPAC Name: 2-amino-1-[[6-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]-N-[4-[[3-[(2-ethylphenyl)carbamoyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]anilino]-3-pyridinyl]diazenyl]-N-(2-ethylphenyl)-11H-benzo[a]carbazole-3-carboxamide
• SMILES: CCc1ccccc1NOCc1cc2ccc3c4ccccc4[nH]c3c2c(/N=N/c2ccc(N(c3ccc(/N=N/c4c(O)c(C(=O)Nc5ccccc5CC)cc5ccc6c7ccccc7[nH]c6c45)cc3)c3ccc(/N=N/c4c(N)c(C(=O)Nc5ccccc5CC)cc5ccc6c7ccccc7[nH]c6c45)cn3)cc2)c1O
• InChI: InChI=1S/C92H71N15O5/c1-4-52-19-7-13-25-72(52)98-91(110)70-48-56-32-44-67-64-22-10-16-28-75(64)95-83(67)79(56)86(82(70)93)103-102-61-38-46-78(94-50-61)107(62-39-34-59(35-40-62)100-104-87-80-55(31-43-68-65-23-11-17-29-76(65)96-84(68)80)47-58(89(87)108)51-112-106-74-27-15-9-21-54(74)6-3)63-41-36-60(37-42-63)101-105-88-81-57(33-45-69-66-24-12-18-30-77(66)97-85(69)81)49-71(90(88)109)92(111)99-73-26-14-8-20-53(73)5-2/h7-50,95-97,106,108-109H,4-6,51,93H2,1-3H3,(H,98,110)(H,99,111)/b103-102+,104-100+,105-101+
• InChIKey: WEGNQVWVYYAZHU-YGQXJOMISA-N
• XLogP: 24.89
• TPSA: 283.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1466.68
LogP ≤ 5	24.89
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-amino-1-[[6-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]-N-[4-[[3-[(2-ethylphenyl)carbamoyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]anilino]-3-pyridinyl]diazenyl]-N-(2-ethylphenyl)-11H-benzo[a]carbazole-3-carboxamide?

The IUPAC name of 2-amino-1-[[6-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]-N-[4-[[3-[(2-ethylphenyl)carbamoyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]anilino]-3-pyridinyl]diazenyl]-N-(2-ethylphenyl)-11H-benzo[a]carbazole-3-carboxamide (CID 22964780) is 2-amino-1-[[6-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]-N-[4-[[3-[(2-ethylphenyl)carbamoyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]anilino]-3-pyridinyl]diazenyl]-N-(2-ethylphenyl)-11H-benzo[a]carbazole-3-carboxamide.

What is the SMILES notation for 2-amino-1-[[6-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]-N-[4-[[3-[(2-ethylphenyl)carbamoyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]anilino]-3-pyridinyl]diazenyl]-N-(2-ethylphenyl)-11H-benzo[a]carbazole-3-carboxamide?

The canonical SMILES for 2-amino-1-[[6-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]-N-[4-[[3-[(2-ethylphenyl)carbamoyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]anilino]-3-pyridinyl]diazenyl]-N-(2-ethylphenyl)-11H-benzo[a]carbazole-3-carboxamide is CCc1ccccc1NOCc1cc2ccc3c4ccccc4[nH]c3c2c(/N=N/c2ccc(N(c3ccc(/N=N/c4c(O)c(C(=O)Nc5ccccc5CC)cc5ccc6c7ccccc7[nH]c6c45)cc3)c3ccc(/N=N/c4c(N)c(C(=O)Nc5ccccc5CC)cc5ccc6c7ccccc7[nH]c6c45)cn3)cc2)c1O.

What is the InChIKey of 2-amino-1-[[6-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]-N-[4-[[3-[(2-ethylphenyl)carbamoyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]anilino]-3-pyridinyl]diazenyl]-N-(2-ethylphenyl)-11H-benzo[a]carbazole-3-carboxamide?

The InChIKey is WEGNQVWVYYAZHU-YGQXJOMISA-N. The full InChI is InChI=1S/C92H71N15O5/c1-4-52-19-7-13-25-72(52)98-91(110)70-48-56-32-44-67-64-22-10-16-28-75(64)95-83(67)79(56)86(82(70)93)103-102-61-38-46-78(94-50-61)107(62-39-34-59(35-40-62)100-104-87-80-55(31-43-68-65-23-11-17-29-76(65)96-84(68)80)47-58(89(87)108)51-112-106-74-27-15-9-21-54(74)6-3)63-41-36-60(37-42-63)101-105-88-81-57(33-45-69-66-24-12-18-30-77(66)97-85(69)81)49-71(90(88)109)92(111)99-73-26-14-8-20-53(73)5-2/h7-50,95-97,106,108-109H,4-6,51,93H2,1-3H3,(H,98,110)(H,99,111)/b103-102+,104-100+,105-101+.

What are the key properties of 2-amino-1-[[6-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]-N-[4-[[3-[(2-ethylphenyl)carbamoyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]anilino]-3-pyridinyl]diazenyl]-N-(2-ethylphenyl)-11H-benzo[a]carbazole-3-carboxamide?

2-amino-1-[[6-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]-N-[4-[[3-[(2-ethylphenyl)carbamoyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]anilino]-3-pyridinyl]diazenyl]-N-(2-ethylphenyl)-11H-benzo[a]carbazole-3-carboxamide has a molecular weight of 1466.68 g/mol, XLogP of 24.89, 20 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[[6-[4-[[3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]-N-[4-[[3-[(2-ethylphenyl)carbamoyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]anilino]-3-pyridinyl]diazenyl]-N-(2-ethylphenyl)-11H-benzo[a]carbazole-3-carboxamide is sourced from PubChem (CID 22964780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).