2-[1,8-bis(6-cyano-2-pyridinyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-triphenylphenyl)benzamide

C57H36N6O2 — CID 134234895

IUPAC2-[1,8-bis(6-cyano-2-pyridinyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-triphenylphenyl)benzamide
SMILESCc1cccc(-n2c3c(-c4cccc(C#N)n4)cccc3c3cccc(-c4cccc(C#N)n4)c32)c1C(=O)N(C=O)c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C57H36N6O2/c1-37-16-11-31-52(63-55-44(25-14-27-46(55)50-29-12-23-42(34-58)60-50)45-26-15-28-47(56(45)63)51-30-13-24-43(35-59)61-51)53(37)57(65)62(36-64)54-48(39-19-7-3-8-20-39)32-41(38-17-5-2-6-18-38)33-49(54)40-21-9-4-10-22-40/h2-33,36H,1H3
InChIKeySACQFVAUOCAQFW-UHFFFAOYSA-N
MW836.96 g/mol
LogP12.76
Rot. Bonds9

About 2-[1,8-bis(6-cyano-2-pyridinyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-triphenylphenyl)benzamide

2-[1,8-bis(6-cyano-2-pyridinyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-triphenylphenyl)benzamide (PubChem CID 134234895) has the molecular formula C57H36N6O2 and a molecular weight of 836.96 g/mol. Its IUPAC name is 2-[1,8-bis(6-cyano-2-pyridinyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-triphenylphenyl)benzamide.

Molecular Properties

Compound Name2-[1,8-bis(6-cyano-2-pyridinyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-triphenylphenyl)benzamide
PubChem CID134234895
Molecular FormulaC57H36N6O2
Molecular Weight836.96 g/mol
Exact Mass836.29
IUPAC Name2-[1,8-bis(6-cyano-2-pyridinyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-triphenylphenyl)benzamide
SMILESCc1cccc(-n2c3c(-c4cccc(C#N)n4)cccc3c3cccc(-c4cccc(C#N)n4)c32)c1C(=O)N(C=O)c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C57H36N6O2/c1-37-16-11-31-52(63-55-44(25-14-27-46(55)50-29-12-23-42(34-58)60-50)45-26-15-28-47(56(45)63)51-30-13-24-43(35-59)61-51)53(37)57(65)62(36-64)54-48(39-19-7-3-8-20-39)32-41(38-17-5-2-6-18-38)33-49(54)40-21-9-4-10-22-40/h2-33,36H,1H3
InChIKeySACQFVAUOCAQFW-UHFFFAOYSA-N
XLogP12.76
TPSA115.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.96
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,8-bis(6-cyano-2-pyridinyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-triphenylphenyl)benzamide?
The IUPAC name of 2-[1,8-bis(6-cyano-2-pyridinyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-triphenylphenyl)benzamide (CID 134234895) is 2-[1,8-bis(6-cyano-2-pyridinyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-triphenylphenyl)benzamide.
What is the SMILES notation for 2-[1,8-bis(6-cyano-2-pyridinyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-triphenylphenyl)benzamide?
The canonical SMILES for 2-[1,8-bis(6-cyano-2-pyridinyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-triphenylphenyl)benzamide is Cc1cccc(-n2c3c(-c4cccc(C#N)n4)cccc3c3cccc(-c4cccc(C#N)n4)c32)c1C(=O)N(C=O)c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of 2-[1,8-bis(6-cyano-2-pyridinyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-triphenylphenyl)benzamide?
The InChIKey is SACQFVAUOCAQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N6O2/c1-37-16-11-31-52(63-55-44(25-14-27-46(55)50-29-12-23-42(34-58)60-50)45-26-15-28-47(56(45)63)51-30-13-24-43(35-59)61-51)53(37)57(65)62(36-64)54-48(39-19-7-3-8-20-39)32-41(38-17-5-2-6-18-38)33-49(54)40-21-9-4-10-22-40/h2-33,36H,1H3.
What are the key properties of 2-[1,8-bis(6-cyano-2-pyridinyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-triphenylphenyl)benzamide?
2-[1,8-bis(6-cyano-2-pyridinyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-triphenylphenyl)benzamide has a molecular weight of 836.96 g/mol, XLogP of 12.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,8-bis(6-cyano-2-pyridinyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-triphenylphenyl)benzamide is sourced from PubChem (CID 134234895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).