5-[3-cyano-4-[2-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-2-carbonitrile

C32H21N5 — CID 174343894

IUPAC5-[3-cyano-4-[2-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-2-carbonitrile
SMILESCc1cc(C)cc(-c2ccc3c4ccccc4n(-c4ccc(-c5cnc(C#N)nc5)cc4C#N)c3c2)c1
InChIInChI=1S/C32H21N5/c1-20-11-21(2)13-24(12-20)23-7-9-28-27-5-3-4-6-30(27)37(31(28)15-23)29-10-8-22(14-25(29)16-33)26-18-35-32(17-34)36-19-26/h3-15,18-19H,1-2H3
InChIKeyBLNNSNRKMNMJKH-UHFFFAOYSA-N
MW475.56 g/mol
LogP7.27
Rot. Bonds3

About 5-[3-cyano-4-[2-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-2-carbonitrile

5-[3-cyano-4-[2-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-2-carbonitrile (PubChem CID 174343894) has the molecular formula C32H21N5 and a molecular weight of 475.56 g/mol. Its IUPAC name is 5-[3-cyano-4-[2-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[3-cyano-4-[2-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-2-carbonitrile
PubChem CID174343894
Molecular FormulaC32H21N5
Molecular Weight475.56 g/mol
Exact Mass475.18
IUPAC Name5-[3-cyano-4-[2-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-2-carbonitrile
SMILESCc1cc(C)cc(-c2ccc3c4ccccc4n(-c4ccc(-c5cnc(C#N)nc5)cc4C#N)c3c2)c1
InChIInChI=1S/C32H21N5/c1-20-11-21(2)13-24(12-20)23-7-9-28-27-5-3-4-6-30(27)37(31(28)15-23)29-10-8-22(14-25(29)16-33)26-18-35-32(17-34)36-19-26/h3-15,18-19H,1-2H3
InChIKeyBLNNSNRKMNMJKH-UHFFFAOYSA-N
XLogP7.27
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile
CID 165401521
5-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile
CID 174343939
5-[3-cyano-4-(3,6-dimethylcarbazol-9-yl)phenyl]pyrimidine-2-carbonitrile
CID 174343626
5-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile
CID 174343958
5-[3-cyano-4-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]pyrimidine-2-carbonitrile
CID 174343888
2-[4-[2,7-bis(3-methylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-5-carbonitrile
CID 171739726
4-[2,5-bis[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146543732
3-[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476151
2-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-[3-[3-(3,5-dimethylphenyl)carbazol-9-yl]-4-pyridinyl]phenyl]benzonitrile
CID 153366425
2,6-bis[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295725
2-[3-cyano-4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile
CID 171739699
2,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134292609

Frequently Asked Questions

What is the IUPAC name of 5-[3-cyano-4-[2-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[3-cyano-4-[2-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-2-carbonitrile (CID 174343894) is 5-[3-cyano-4-[2-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-[3-cyano-4-[2-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[3-cyano-4-[2-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-2-carbonitrile is Cc1cc(C)cc(-c2ccc3c4ccccc4n(-c4ccc(-c5cnc(C#N)nc5)cc4C#N)c3c2)c1.
What is the InChIKey of 5-[3-cyano-4-[2-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-2-carbonitrile?
The InChIKey is BLNNSNRKMNMJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N5/c1-20-11-21(2)13-24(12-20)23-7-9-28-27-5-3-4-6-30(27)37(31(28)15-23)29-10-8-22(14-25(29)16-33)26-18-35-32(17-34)36-19-26/h3-15,18-19H,1-2H3.
What are the key properties of 5-[3-cyano-4-[2-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-2-carbonitrile?
5-[3-cyano-4-[2-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-2-carbonitrile has a molecular weight of 475.56 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-cyano-4-[2-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 174343894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).