2-[3-cyano-4-(2,7-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile

C32H29N5 — CID 171739753

IUPAC2-[3-cyano-4-(2,7-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile
SMILESCC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3ccc(-c4ncc(C#N)cn4)cc3C#N)c2c1
InChIInChI=1S/C32H29N5/c1-31(2,3)23-8-10-25-26-11-9-24(32(4,5)6)15-29(26)37(28(25)14-23)27-12-7-21(13-22(27)17-34)30-35-18-20(16-33)19-36-30/h7-15,18-19H,1-6H3
InChIKeyRWPVCMGFWZMTIH-UHFFFAOYSA-N
MW483.62 g/mol
LogP7.58
Rot. Bonds2

About 2-[3-cyano-4-(2,7-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile

2-[3-cyano-4-(2,7-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 171739753) has the molecular formula C32H29N5 and a molecular weight of 483.62 g/mol. Its IUPAC name is 2-[3-cyano-4-(2,7-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[3-cyano-4-(2,7-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile
PubChem CID171739753
Molecular FormulaC32H29N5
Molecular Weight483.62 g/mol
Exact Mass483.24
IUPAC Name2-[3-cyano-4-(2,7-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile
SMILESCC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3ccc(-c4ncc(C#N)cn4)cc3C#N)c2c1
InChIInChI=1S/C32H29N5/c1-31(2,3)23-8-10-25-26-11-9-24(32(4,5)6)15-29(26)37(28(25)14-23)27-12-7-21(13-22(27)17-34)30-35-18-20(16-33)19-36-30/h7-15,18-19H,1-6H3
InChIKeyRWPVCMGFWZMTIH-UHFFFAOYSA-N
XLogP7.58
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-cyano-4-(2,7-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(5-cyanopyrimidin-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile
CID 171607158
2-[4-[2,7-bis(3-methylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-5-carbonitrile
CID 171739726
2-[3-cyano-4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile
CID 171739699
5-[4-carbazol-9-yl-6-(4-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 170533140
2-[3-cyano-4-[2-(2-cyano-4-isocyanophenyl)-7-(4-cyano-2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile
CID 171739730
2-(2-tert-butylcarbazol-9-yl)-4-[3-(2-tert-butylcarbazol-9-yl)-4-cyanophenyl]benzonitrile
CID 138736013
3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134296232
2,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 138728920
9-[2,4-bis(5-cyanopyrimidin-2-yl)phenyl]carbazole-3-carbonitrile
CID 171607192
4-(3-cyano-5-methylphenyl)-2,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 162123792
2-[3-cyano-4-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile
CID 171739754
2-[3-cyano-4-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile
CID 171739757

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(2,7-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[3-cyano-4-(2,7-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile (CID 171739753) is 2-[3-cyano-4-(2,7-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[3-cyano-4-(2,7-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[3-cyano-4-(2,7-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile is CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3ccc(-c4ncc(C#N)cn4)cc3C#N)c2c1.
What is the InChIKey of 2-[3-cyano-4-(2,7-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is RWPVCMGFWZMTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5/c1-31(2,3)23-8-10-25-26-11-9-24(32(4,5)6)15-29(26)37(28(25)14-23)27-12-7-21(13-22(27)17-34)30-35-18-20(16-33)19-36-30/h7-15,18-19H,1-6H3.
What are the key properties of 2-[3-cyano-4-(2,7-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile?
2-[3-cyano-4-(2,7-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 483.62 g/mol, XLogP of 7.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(2,7-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171739753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).