5-[2,4,6-tri(carbazol-9-yl)-3,5-bis(5-cyanopyrazin-2-yl)phenyl]pyrimidine-2-carbonitrile

C57H30N12 — CID 135135980

IUPAC5-[2,4,6-tri(carbazol-9-yl)-3,5-bis(5-cyanopyrazin-2-yl)phenyl]pyrimidine-2-carbonitrile
SMILESN#Cc1cnc(-c2c(-n3c4ccccc4c4ccccc43)c(-c3cnc(C#N)nc3)c(-n3c4ccccc4c4ccccc43)c(-c3cnc(C#N)cn3)c2-n2c3ccccc3c3ccccc32)cn1
InChIInChI=1S/C57H30N12/c58-25-35-30-63-43(32-61-35)53-55(67-45-19-7-1-13-37(45)38-14-2-8-20-46(38)67)52(34-28-65-51(27-60)66-29-34)56(68-47-21-9-3-15-39(47)40-16-4-10-22-48(40)68)54(44-33-62-36(26-59)31-64-44)57(53)69-49-23-11-5-17-41(49)42-18-6-12-24-50(42)69/h1-24,28-33H
InChIKeyBQDDIZMJNAHBOK-UHFFFAOYSA-N
MW882.95 g/mol
LogP11.96
Rot. Bonds6

About 5-[2,4,6-tri(carbazol-9-yl)-3,5-bis(5-cyanopyrazin-2-yl)phenyl]pyrimidine-2-carbonitrile

5-[2,4,6-tri(carbazol-9-yl)-3,5-bis(5-cyanopyrazin-2-yl)phenyl]pyrimidine-2-carbonitrile (PubChem CID 135135980) has the molecular formula C57H30N12 and a molecular weight of 882.95 g/mol. Its IUPAC name is 5-[2,4,6-tri(carbazol-9-yl)-3,5-bis(5-cyanopyrazin-2-yl)phenyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[2,4,6-tri(carbazol-9-yl)-3,5-bis(5-cyanopyrazin-2-yl)phenyl]pyrimidine-2-carbonitrile
PubChem CID135135980
Molecular FormulaC57H30N12
Molecular Weight882.95 g/mol
Exact Mass882.27
IUPAC Name5-[2,4,6-tri(carbazol-9-yl)-3,5-bis(5-cyanopyrazin-2-yl)phenyl]pyrimidine-2-carbonitrile
SMILESN#Cc1cnc(-c2c(-n3c4ccccc4c4ccccc43)c(-c3cnc(C#N)nc3)c(-n3c4ccccc4c4ccccc43)c(-c3cnc(C#N)cn3)c2-n2c3ccccc3c3ccccc32)cn1
InChIInChI=1S/C57H30N12/c58-25-35-30-63-43(32-61-35)53-55(67-45-19-7-1-13-37(45)38-14-2-8-20-46(38)67)52(34-28-65-51(27-60)66-29-34)56(68-47-21-9-3-15-39(47)40-16-4-10-22-48(40)68)54(44-33-62-36(26-59)31-64-44)57(53)69-49-23-11-5-17-41(49)42-18-6-12-24-50(42)69/h1-24,28-33H
InChIKeyBQDDIZMJNAHBOK-UHFFFAOYSA-N
XLogP11.96
TPSA163.50 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.95
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 5-[2,4,6-tri(carbazol-9-yl)-3,5-bis(5-cyanopyrazin-2-yl)phenyl]pyrimidine-2-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

5-[2,4,6-tri(carbazol-9-yl)-3-(5-cyanopyrazin-2-yl)-5-(5-isocyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile
CID 164789137
5-[2,4,6-tri(carbazol-9-yl)-3-(2-cyanopyrimidin-5-yl)-5-(2-isocyanopyrimidin-5-yl)phenyl]pyrimidine-2-carbonitrile
CID 140878323
6-[3,4,5-tri(carbazol-9-yl)-2,6-bis(5-cyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile
CID 135136225
5-[3-(2-cyanopyrimidin-5-yl)-5-(2-isocyanopyrimidin-5-yl)-2,4,6-tris(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]pyrimidine-2-carbonitrile
CID 140878436
6-[2,3,5,6-tetra(carbazol-9-yl)-4-(3,6-dimethoxycarbazol-9-yl)phenyl]pyridine-3-carbonitrile
CID 155138629
4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile
CID 135135987
5-[6-(2-carbazol-9-ylphenyl)-2-pyridinyl]pyridine-2-carbonitrile
CID 146542879
2-[2,3,5,6-tetra(carbazol-9-yl)-4-pyridinyl]quinoxaline-6,7-dicarbonitrile
CID 146512454
5-[4-(3-carbazol-9-ylphenyl)phenyl]pyridine-2-carbonitrile
CID 146543012
3-isocyano-5-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-(3-cyano-5-isocyanophenyl)phenyl]benzonitrile;2-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrazin-2-ylphenyl]pyrazine;4-[2,3,5,6-tetrakis(4-tert-butylphenyl)-4-pyrimidin-4-ylphenyl]pyrimidine;5-[3,4,5-tri(carbazol-9-yl)-2,6-bis(5-cyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile
CID 157362938
4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile
CID 129312900
6-isocyano-4-[2,3,4,5,6-penta(carbazol-9-yl)phenyl]pyridine-2-carbonitrile
CID 140878466

Frequently Asked Questions

What is the IUPAC name of 5-[2,4,6-tri(carbazol-9-yl)-3,5-bis(5-cyanopyrazin-2-yl)phenyl]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[2,4,6-tri(carbazol-9-yl)-3,5-bis(5-cyanopyrazin-2-yl)phenyl]pyrimidine-2-carbonitrile (CID 135135980) is 5-[2,4,6-tri(carbazol-9-yl)-3,5-bis(5-cyanopyrazin-2-yl)phenyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-[2,4,6-tri(carbazol-9-yl)-3,5-bis(5-cyanopyrazin-2-yl)phenyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[2,4,6-tri(carbazol-9-yl)-3,5-bis(5-cyanopyrazin-2-yl)phenyl]pyrimidine-2-carbonitrile is N#Cc1cnc(-c2c(-n3c4ccccc4c4ccccc43)c(-c3cnc(C#N)nc3)c(-n3c4ccccc4c4ccccc43)c(-c3cnc(C#N)cn3)c2-n2c3ccccc3c3ccccc32)cn1.
What is the InChIKey of 5-[2,4,6-tri(carbazol-9-yl)-3,5-bis(5-cyanopyrazin-2-yl)phenyl]pyrimidine-2-carbonitrile?
The InChIKey is BQDDIZMJNAHBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H30N12/c58-25-35-30-63-43(32-61-35)53-55(67-45-19-7-1-13-37(45)38-14-2-8-20-46(38)67)52(34-28-65-51(27-60)66-29-34)56(68-47-21-9-3-15-39(47)40-16-4-10-22-48(40)68)54(44-33-62-36(26-59)31-64-44)57(53)69-49-23-11-5-17-41(49)42-18-6-12-24-50(42)69/h1-24,28-33H.
What are the key properties of 5-[2,4,6-tri(carbazol-9-yl)-3,5-bis(5-cyanopyrazin-2-yl)phenyl]pyrimidine-2-carbonitrile?
5-[2,4,6-tri(carbazol-9-yl)-3,5-bis(5-cyanopyrazin-2-yl)phenyl]pyrimidine-2-carbonitrile has a molecular weight of 882.95 g/mol, XLogP of 11.96, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4,6-tri(carbazol-9-yl)-3,5-bis(5-cyanopyrazin-2-yl)phenyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 135135980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).