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

C36H23N7 — CID 171607162

IUPAC2-[3-(5-cyanopyrimidin-2-yl)-4-[3-(2,4-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ncc(C#N)cn3)cc2-c2ncc(C#N)cn2)c(C)c1
InChIInChI=1S/C36H23N7/c1-22-7-10-28(23(2)13-22)26-8-11-33-30(14-26)29-5-3-4-6-32(29)43(33)34-12-9-27(35-39-18-24(16-37)19-40-35)15-31(34)36-41-20-25(17-38)21-42-36/h3-15,18-21H,1-2H3
InChIKeySTMLQFKGJDNZHY-UHFFFAOYSA-N
MW553.63 g/mol
LogP7.72
Rot. Bonds4

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

2-[3-(5-cyanopyrimidin-2-yl)-4-[3-(2,4-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile (PubChem CID 171607162) has the molecular formula C36H23N7 and a molecular weight of 553.63 g/mol. Its IUPAC name is 2-[3-(5-cyanopyrimidin-2-yl)-4-[3-(2,4-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[3-(5-cyanopyrimidin-2-yl)-4-[3-(2,4-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile
PubChem CID171607162
Molecular FormulaC36H23N7
Molecular Weight553.63 g/mol
Exact Mass553.20
IUPAC Name2-[3-(5-cyanopyrimidin-2-yl)-4-[3-(2,4-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ncc(C#N)cn3)cc2-c2ncc(C#N)cn2)c(C)c1
InChIInChI=1S/C36H23N7/c1-22-7-10-28(23(2)13-22)26-8-11-33-30(14-26)29-5-3-4-6-32(29)43(33)34-12-9-27(35-39-18-24(16-37)19-40-35)15-31(34)36-41-20-25(17-38)21-42-36/h3-15,18-21H,1-2H3
InChIKeySTMLQFKGJDNZHY-UHFFFAOYSA-N
XLogP7.72
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

9-[2,4-bis(5-cyanopyrimidin-2-yl)phenyl]carbazole-3-carbonitrile
CID 171607192
2-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile
CID 171607128
2-[4-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile
CID 171607155
4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[4-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 138713572
2-[3-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139496163
2,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 138729264
2-[3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146543797
2-[3-(5-cyanopyrimidin-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile
CID 171607158
4-[2,5-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146546432
4-[3-[4-cyano-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]-3-methylbenzonitrile
CID 162088321
3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2,4-dimethylphenyl)phenyl]benzonitrile
CID 158410931
4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 154603174

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-cyanopyrimidin-2-yl)-4-[3-(2,4-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[3-(5-cyanopyrimidin-2-yl)-4-[3-(2,4-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile (CID 171607162) is 2-[3-(5-cyanopyrimidin-2-yl)-4-[3-(2,4-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[3-(5-cyanopyrimidin-2-yl)-4-[3-(2,4-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[3-(5-cyanopyrimidin-2-yl)-4-[3-(2,4-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile is Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ncc(C#N)cn3)cc2-c2ncc(C#N)cn2)c(C)c1.
What is the InChIKey of 2-[3-(5-cyanopyrimidin-2-yl)-4-[3-(2,4-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile?
The InChIKey is STMLQFKGJDNZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N7/c1-22-7-10-28(23(2)13-22)26-8-11-33-30(14-26)29-5-3-4-6-32(29)43(33)34-12-9-27(35-39-18-24(16-37)19-40-35)15-31(34)36-41-20-25(17-38)21-42-36/h3-15,18-21H,1-2H3.
What are the key properties of 2-[3-(5-cyanopyrimidin-2-yl)-4-[3-(2,4-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile?
2-[3-(5-cyanopyrimidin-2-yl)-4-[3-(2,4-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile has a molecular weight of 553.63 g/mol, XLogP of 7.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-cyanopyrimidin-2-yl)-4-[3-(2,4-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171607162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).