2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]benzonitrile

C61H41N5 — CID 155217558

IUPAC2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-n1c2ccccc2c2cc(-c3ccccc3C)ccc21
InChIInChI=1S/C61H41N5/c1-39-17-9-11-23-46(39)43-29-31-57-51(33-43)48-25-13-15-27-55(48)65(57)59-35-45(38-62)50(61-63-53(41-19-5-3-6-20-41)37-54(64-61)42-21-7-4-8-22-42)36-60(59)66-56-28-16-14-26-49(56)52-34-44(30-32-58(52)66)47-24-12-10-18-40(47)2/h3-37H,1-2H3
InChIKeyPPZOMERZJLBYLH-UHFFFAOYSA-N
MW844.03 g/mol
LogP15.49
Rot. Bonds7

About 2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]benzonitrile

2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 155217558) has the molecular formula C61H41N5 and a molecular weight of 844.03 g/mol. Its IUPAC name is 2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
PubChem CID155217558
Molecular FormulaC61H41N5
Molecular Weight844.03 g/mol
Exact Mass843.34
IUPAC Name2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-n1c2ccccc2c2cc(-c3ccccc3C)ccc21
InChIInChI=1S/C61H41N5/c1-39-17-9-11-23-46(39)43-29-31-57-51(33-43)48-25-13-15-27-55(48)65(57)59-35-45(38-62)50(61-63-53(41-19-5-3-6-20-41)37-54(64-61)42-21-7-4-8-22-42)36-60(59)66-56-28-16-14-26-49(56)52-34-44(30-32-58(52)66)47-24-12-10-18-40(47)2/h3-37H,1-2H3
InChIKeyPPZOMERZJLBYLH-UHFFFAOYSA-N
XLogP15.49
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.03
LogP ≤ 515.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138729658
2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 155217531
9-[5-cyano-2-(3-cyanocarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile
CID 155217697
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,5-bis[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 138729208
2,6-bis[3-(2-methylphenyl)carbazol-9-yl]-4-(6-phenyl-2-pyridinyl)benzonitrile
CID 155216720
9-[2-(2-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2-methylphenyl)carbazole
CID 155463281
4,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,6-diphenyl-4-pyridinyl)benzonitrile
CID 134302040
4-[4-cyano-3-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138736274
3-[4-[5-cyano-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138713139
4-[9-[5-cyano-2-[3-(2,4-dicyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 134321459
9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(2-methylphenyl)carbazole
CID 137421448
2,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 138729264

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]benzonitrile (CID 155217558) is 2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]benzonitrile is Cc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-n1c2ccccc2c2cc(-c3ccccc3C)ccc21.
What is the InChIKey of 2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]benzonitrile?
The InChIKey is PPZOMERZJLBYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41N5/c1-39-17-9-11-23-46(39)43-29-31-57-51(33-43)48-25-13-15-27-55(48)65(57)59-35-45(38-62)50(61-63-53(41-19-5-3-6-20-41)37-54(64-61)42-21-7-4-8-22-42)36-60(59)66-56-28-16-14-26-49(56)52-34-44(30-32-58(52)66)47-24-12-10-18-40(47)2/h3-37H,1-2H3.
What are the key properties of 2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]benzonitrile?
2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]benzonitrile has a molecular weight of 844.03 g/mol, XLogP of 15.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 155217558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).