2-[3-(5-cyanopyrimidin-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile

C36H31N7 — CID 171607158

IUPAC2-[3-(5-cyanopyrimidin-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ncc(C#N)cn2)cc1-c1ncc(C#N)cn1
InChIInChI=1S/C36H31N7/c1-35(2,3)25-8-11-30-27(14-25)28-15-26(36(4,5)6)9-12-31(28)43(30)32-10-7-24(33-39-18-22(16-37)19-40-33)13-29(32)34-41-20-23(17-38)21-42-34/h7-15,18-21H,1-6H3
InChIKeyYEFRANBPFGYHTK-UHFFFAOYSA-N
MW561.69 g/mol
LogP8.04
Rot. Bonds3

About 2-[3-(5-cyanopyrimidin-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile

2-[3-(5-cyanopyrimidin-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 171607158) has the molecular formula C36H31N7 and a molecular weight of 561.69 g/mol. Its IUPAC name is 2-[3-(5-cyanopyrimidin-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[3-(5-cyanopyrimidin-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile
PubChem CID171607158
Molecular FormulaC36H31N7
Molecular Weight561.69 g/mol
Exact Mass561.26
IUPAC Name2-[3-(5-cyanopyrimidin-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ncc(C#N)cn2)cc1-c1ncc(C#N)cn1
InChIInChI=1S/C36H31N7/c1-35(2,3)25-8-11-30-27(14-25)28-15-26(36(4,5)6)9-12-31(28)43(30)32-10-7-24(33-39-18-22(16-37)19-40-33)13-29(32)34-41-20-23(17-38)21-42-34/h7-15,18-21H,1-6H3
InChIKeyYEFRANBPFGYHTK-UHFFFAOYSA-N
XLogP8.04
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-(5-cyanopyrimidin-2-yl)-4-(3,6-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-[4-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile
CID 171607155
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-[3-cyano-4-(2,7-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile
CID 171739753
2-[3-(5-cyanopyrimidin-2-yl)-4-[3-(2,4-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile
CID 171607162
3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[2-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
CID 162681299
2-[2-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyridine-3,5-dicarbonitrile
CID 146653886
4-[5-(4-cyanophenyl)-2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
CID 166831232
2-[3-(2-cyanopyrimidin-5-yl)-4-(3,6-dihydrocarbazole-3,6-diid-9-yl)phenyl]pyrimidine-5-carbonitrile;bis(rubidium(1+))
CID 165401555
5-[9-[2-(5-cyanopyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 170284994
3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 138515731
2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyridine-3,5-dicarbonitrile
CID 146653909

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-cyanopyrimidin-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[3-(5-cyanopyrimidin-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile (CID 171607158) is 2-[3-(5-cyanopyrimidin-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[3-(5-cyanopyrimidin-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[3-(5-cyanopyrimidin-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ncc(C#N)cn2)cc1-c1ncc(C#N)cn1.
What is the InChIKey of 2-[3-(5-cyanopyrimidin-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is YEFRANBPFGYHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N7/c1-35(2,3)25-8-11-30-27(14-25)28-15-26(36(4,5)6)9-12-31(28)43(30)32-10-7-24(33-39-18-22(16-37)19-40-33)13-29(32)34-41-20-23(17-38)21-42-34/h7-15,18-21H,1-6H3.
What are the key properties of 2-[3-(5-cyanopyrimidin-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile?
2-[3-(5-cyanopyrimidin-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 561.69 g/mol, XLogP of 8.04, 3 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-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171607158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).