2-[4,5-bis(4-cyano-2-methylphenyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-trimethylphenyl)benzamide

C46H36N4O2 — CID 142280582

IUPAC2-[4,5-bis(4-cyano-2-methylphenyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-trimethylphenyl)benzamide
SMILESCc1cc(C)c(N(C=O)C(=O)c2c(C)cccc2-n2c3cccc(-c4ccc(C#N)cc4C)c3c3c(-c4ccc(C#N)cc4C)cccc32)c(C)c1
InChIInChI=1S/C46H36N4O2/c1-27-20-31(5)45(32(6)21-27)49(26-51)46(52)42-28(2)10-7-13-39(42)50-40-14-8-11-37(35-18-16-33(24-47)22-29(35)3)43(40)44-38(12-9-15-41(44)50)36-19-17-34(25-48)23-30(36)4/h7-23,26H,1-6H3
InChIKeyZPLNMYKBZSPOTP-UHFFFAOYSA-N
MW676.82 g/mol
LogP10.51
Rot. Bonds6

About 2-[4,5-bis(4-cyano-2-methylphenyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-trimethylphenyl)benzamide

2-[4,5-bis(4-cyano-2-methylphenyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-trimethylphenyl)benzamide (PubChem CID 142280582) has the molecular formula C46H36N4O2 and a molecular weight of 676.82 g/mol. Its IUPAC name is 2-[4,5-bis(4-cyano-2-methylphenyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-trimethylphenyl)benzamide.

Molecular Properties

Compound Name2-[4,5-bis(4-cyano-2-methylphenyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-trimethylphenyl)benzamide
PubChem CID142280582
Molecular FormulaC46H36N4O2
Molecular Weight676.82 g/mol
Exact Mass676.28
IUPAC Name2-[4,5-bis(4-cyano-2-methylphenyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-trimethylphenyl)benzamide
SMILESCc1cc(C)c(N(C=O)C(=O)c2c(C)cccc2-n2c3cccc(-c4ccc(C#N)cc4C)c3c3c(-c4ccc(C#N)cc4C)cccc32)c(C)c1
InChIInChI=1S/C46H36N4O2/c1-27-20-31(5)45(32(6)21-27)49(26-51)46(52)42-28(2)10-7-13-39(42)50-40-14-8-11-37(35-18-16-33(24-47)22-29(35)3)43(40)44-38(12-9-15-41(44)50)36-19-17-34(25-48)23-30(36)4/h7-23,26H,1-6H3
InChIKeyZPLNMYKBZSPOTP-UHFFFAOYSA-N
XLogP10.51
TPSA89.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4,5-bis(4-cyano-2-methylphenyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-trimethylphenyl)benzamide?
The IUPAC name of 2-[4,5-bis(4-cyano-2-methylphenyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-trimethylphenyl)benzamide (CID 142280582) is 2-[4,5-bis(4-cyano-2-methylphenyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-trimethylphenyl)benzamide.
What is the SMILES notation for 2-[4,5-bis(4-cyano-2-methylphenyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-trimethylphenyl)benzamide?
The canonical SMILES for 2-[4,5-bis(4-cyano-2-methylphenyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-trimethylphenyl)benzamide is Cc1cc(C)c(N(C=O)C(=O)c2c(C)cccc2-n2c3cccc(-c4ccc(C#N)cc4C)c3c3c(-c4ccc(C#N)cc4C)cccc32)c(C)c1.
What is the InChIKey of 2-[4,5-bis(4-cyano-2-methylphenyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-trimethylphenyl)benzamide?
The InChIKey is ZPLNMYKBZSPOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N4O2/c1-27-20-31(5)45(32(6)21-27)49(26-51)46(52)42-28(2)10-7-13-39(42)50-40-14-8-11-37(35-18-16-33(24-47)22-29(35)3)43(40)44-38(12-9-15-41(44)50)36-19-17-34(25-48)23-30(36)4/h7-23,26H,1-6H3.
What are the key properties of 2-[4,5-bis(4-cyano-2-methylphenyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-trimethylphenyl)benzamide?
2-[4,5-bis(4-cyano-2-methylphenyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-trimethylphenyl)benzamide has a molecular weight of 676.82 g/mol, XLogP of 10.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(4-cyano-2-methylphenyl)carbazol-9-yl]-N-formyl-6-methyl-N-(2,4,6-trimethylphenyl)benzamide is sourced from PubChem (CID 142280582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).