3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)benzonitrile

C52H34N6 — CID 138555775

IUPAC3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c(c1)c1ccccc1n2-c1c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C#N)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C52H34N6/c1-34-26-27-49-41(28-34)40-24-14-15-25-48(40)58(49)50-42(47-32-46(38-20-10-4-11-21-38)54-51(57-47)39-22-12-5-13-23-39)29-35(33-53)30-43(50)52-55-44(36-16-6-2-7-17-36)31-45(56-52)37-18-8-3-9-19-37/h2-32H,1H3
InChIKeyIPMZQHNAQCMIDO-UHFFFAOYSA-N
MW742.89 g/mol
LogP12.55
Rot. Bonds7

About 3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)benzonitrile

3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)benzonitrile (PubChem CID 138555775) has the molecular formula C52H34N6 and a molecular weight of 742.89 g/mol. Its IUPAC name is 3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)benzonitrile
PubChem CID138555775
Molecular FormulaC52H34N6
Molecular Weight742.89 g/mol
Exact Mass742.28
IUPAC Name3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c(c1)c1ccccc1n2-c1c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C#N)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C52H34N6/c1-34-26-27-49-41(28-34)40-24-14-15-25-48(40)58(49)50-42(47-32-46(38-20-10-4-11-21-38)54-51(57-47)39-22-12-5-13-23-39)29-35(33-53)30-43(50)52-55-44(36-16-6-2-7-17-36)31-45(56-52)37-18-8-3-9-19-37/h2-32H,1H3
InChIKeyIPMZQHNAQCMIDO-UHFFFAOYSA-N
XLogP12.55
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.89
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 138555820
4-(3-carbazol-9-ylcarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 156511369
4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 156511324
4-[2,7-bis(4-methylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 138555830
3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 156511407
3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 156511406
9-[4-cyano-2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-2-carbonitrile;4-(2,7-diphenylcarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile;4-(3,6-diphenylcarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile;3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-(2-phenylcarbazol-9-yl)benzonitrile;3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-(3-phenylcarbazol-9-yl)benzonitrile
CID 159413736
3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 138555506
4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 138555821
9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146281051
3-[3-(3-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 155447455
9-[3,5-bis(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-9-yl)phenyl]-3,6-diphenylcarbazole
CID 137369367

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)benzonitrile?
The IUPAC name of 3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)benzonitrile (CID 138555775) is 3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)benzonitrile is Cc1ccc2c(c1)c1ccccc1n2-c1c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C#N)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.
What is the InChIKey of 3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)benzonitrile?
The InChIKey is IPMZQHNAQCMIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N6/c1-34-26-27-49-41(28-34)40-24-14-15-25-48(40)58(49)50-42(47-32-46(38-20-10-4-11-21-38)54-51(57-47)39-22-12-5-13-23-39)29-35(33-53)30-43(50)52-55-44(36-16-6-2-7-17-36)31-45(56-52)37-18-8-3-9-19-37/h2-32H,1H3.
What are the key properties of 3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)benzonitrile?
3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)benzonitrile has a molecular weight of 742.89 g/mol, XLogP of 12.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 138555775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).