1-[[4-[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]phenyl]diazenyl]-N-(2-ethylphenyl)-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide

C93H71N13O6 — CID 20582114

IUPAC1-[[4-[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]phenyl]diazenyl]-N-(2-ethylphenyl)-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide
SMILESCCc1ccccc1NOCc1cc2ccc3c4ccccc4[nH]c3c2c(/N=N/c2ccc(N(c3ccc(/N=N/c4c(O)c(C(=O)Nc5ccccc5CC)cc5ccc6c7ccccc7[nH]c6c45)cc3)c3ccc(/N=N/c4c(O)c(C(=O)Nc5ccccc5CC)cc5ccc6c7ccccc7[nH]c6c45)cc3)cc2)c1O
InChIInChI=1S/C93H71N13O6/c1-4-53-19-7-13-25-74(53)97-92(110)72-50-57-32-47-70-67-23-11-17-29-78(67)95-84(70)81(57)87(90(72)108)103-100-61-36-42-64(43-37-61)106(63-40-34-60(35-41-63)99-102-86-80-56(31-46-69-66-22-10-16-28-77(66)94-83(69)80)49-59(89(86)107)52-112-105-76-27-15-9-21-55(76)6-3)65-44-38-62(39-45-65)101-104-88-82-58(33-48-71-68-24-12-18-30-79(68)96-85(71)82)51-73(91(88)109)93(111)98-75-26-14-8-20-54(75)5-2/h7-51,94-96,105,107-109H,4-6,52H2,1-3H3,(H,97,110)(H,98,111)/b102-99+,103-100+,104-101+
InChIKeyROJRZLQUVWNWII-QVZQDCCMSA-N
MW1466.68 g/mol
LogP25.62
Rot. Bonds20

About 1-[[4-[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]phenyl]diazenyl]-N-(2-ethylphenyl)-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide

1-[[4-[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]phenyl]diazenyl]-N-(2-ethylphenyl)-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide (PubChem CID 20582114) has the molecular formula C93H71N13O6 and a molecular weight of 1466.68 g/mol. Its IUPAC name is 1-[[4-[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]phenyl]diazenyl]-N-(2-ethylphenyl)-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide.

Molecular Properties

Compound Name1-[[4-[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]phenyl]diazenyl]-N-(2-ethylphenyl)-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide
PubChem CID20582114
Molecular FormulaC93H71N13O6
Molecular Weight1466.68 g/mol
Exact Mass1465.57
IUPAC Name1-[[4-[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]phenyl]diazenyl]-N-(2-ethylphenyl)-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide
SMILESCCc1ccccc1NOCc1cc2ccc3c4ccccc4[nH]c3c2c(/N=N/c2ccc(N(c3ccc(/N=N/c4c(O)c(C(=O)Nc5ccccc5CC)cc5ccc6c7ccccc7[nH]c6c45)cc3)c3ccc(/N=N/c4c(O)c(C(=O)Nc5ccccc5CC)cc5ccc6c7ccccc7[nH]c6c45)cc3)cc2)c1O
InChIInChI=1S/C93H71N13O6/c1-4-53-19-7-13-25-74(53)97-92(110)72-50-57-32-47-70-67-23-11-17-29-78(67)95-84(70)81(57)87(90(72)108)103-100-61-36-42-64(43-37-61)106(63-40-34-60(35-41-63)99-102-86-80-56(31-46-69-66-22-10-16-28-77(66)94-83(69)80)49-59(89(86)107)52-112-105-76-27-15-9-21-55(76)6-3)65-44-38-62(39-45-65)101-104-88-82-58(33-48-71-68-24-12-18-30-79(68)96-85(71)82)51-73(91(88)109)93(111)98-75-26-14-8-20-54(75)5-2/h7-51,94-96,105,107-109H,4-6,52H2,1-3H3,(H,97,110)(H,98,111)/b102-99+,103-100+,104-101+
InChIKeyROJRZLQUVWNWII-QVZQDCCMSA-N
XLogP25.62
TPSA264.92 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001466.68
LogP ≤ 525.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

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'}

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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]-N-[4-[[3-[(2-ethylphenyl)carbamoyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]anilino]phenyl]diazenyl]-N-(2-ethylphenyl)-2-hydroxy-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]-N-[4-[[3-[(2-ethylphenyl)carbamoyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]anilino]phenyl]diazenyl]-N-(2-ethylphenyl)-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide (CID 20582114) is 1-[[4-[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]phenyl]diazenyl]-N-(2-ethylphenyl)-2-hydroxy-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]-N-[4-[[3-[(2-ethylphenyl)carbamoyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]anilino]phenyl]diazenyl]-N-(2-ethylphenyl)-2-hydroxy-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]-N-[4-[[3-[(2-ethylphenyl)carbamoyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]anilino]phenyl]diazenyl]-N-(2-ethylphenyl)-2-hydroxy-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(O)c(C(=O)Nc5ccccc5CC)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]-N-[4-[[3-[(2-ethylphenyl)carbamoyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]anilino]phenyl]diazenyl]-N-(2-ethylphenyl)-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide?
The InChIKey is ROJRZLQUVWNWII-QVZQDCCMSA-N. The full InChI is InChI=1S/C93H71N13O6/c1-4-53-19-7-13-25-74(53)97-92(110)72-50-57-32-47-70-67-23-11-17-29-78(67)95-84(70)81(57)87(90(72)108)103-100-61-36-42-64(43-37-61)106(63-40-34-60(35-41-63)99-102-86-80-56(31-46-69-66-22-10-16-28-77(66)94-83(69)80)49-59(89(86)107)52-112-105-76-27-15-9-21-55(76)6-3)65-44-38-62(39-45-65)101-104-88-82-58(33-48-71-68-24-12-18-30-79(68)96-85(71)82)51-73(91(88)109)93(111)98-75-26-14-8-20-54(75)5-2/h7-51,94-96,105,107-109H,4-6,52H2,1-3H3,(H,97,110)(H,98,111)/b102-99+,103-100+,104-101+.
What are the key properties of 1-[[4-[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]phenyl]diazenyl]-N-(2-ethylphenyl)-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide?
1-[[4-[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]phenyl]diazenyl]-N-(2-ethylphenyl)-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide has a molecular weight of 1466.68 g/mol, XLogP of 25.62, 20 rotatable bonds, 9 hydrogen bond donors, and 14 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]-N-[4-[[3-[(2-ethylphenyl)carbamoyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]anilino]phenyl]diazenyl]-N-(2-ethylphenyl)-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide is sourced from PubChem (CID 20582114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).