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

C60H42N6 — CID 156511406

IUPAC3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1cc(C)c(-c2ccc3c4ccccc4n(-c4c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc(C#N)cc4-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c(C)c1
InChIInChI=1S/C60H42N6/c1-38-30-39(2)57(40(3)31-38)46-28-29-48-47-26-16-17-27-55(47)66(56(48)34-46)58-49(53-35-51(42-18-8-4-9-19-42)62-59(64-53)44-22-12-6-13-23-44)32-41(37-61)33-50(58)54-36-52(43-20-10-5-11-21-43)63-60(65-54)45-24-14-7-15-25-45/h4-36H,1-3H3
InChIKeyTXMLTUNVEDXMNU-UHFFFAOYSA-N
MW847.04 g/mol
LogP14.83
Rot. Bonds8

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

3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 156511406) has the molecular formula C60H42N6 and a molecular weight of 847.04 g/mol. Its IUPAC name is 3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
PubChem CID156511406
Molecular FormulaC60H42N6
Molecular Weight847.04 g/mol
Exact Mass846.35
IUPAC Name3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1cc(C)c(-c2ccc3c4ccccc4n(-c4c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc(C#N)cc4-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c(C)c1
InChIInChI=1S/C60H42N6/c1-38-30-39(2)57(40(3)31-38)46-28-29-48-47-26-16-17-27-55(47)66(56(48)34-46)58-49(53-35-51(42-18-8-4-9-19-42)62-59(64-53)44-22-12-6-13-23-44)32-41(37-61)33-50(58)54-36-52(43-20-10-5-11-21-43)63-60(65-54)45-24-14-7-15-25-45/h4-36H,1-3H3
InChIKeyTXMLTUNVEDXMNU-UHFFFAOYSA-N
XLogP14.83
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.04
LogP ≤ 514.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 138555506
3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)benzonitrile
CID 138555775
4-[2,7-bis(4-methylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 138555830
4-[3-(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 138555820
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
9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-(2,4,6-trimethylphenyl)carbazole
CID 156511377
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
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-(3-carbazol-9-ylcarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 156511369
9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2,4,6-trimethylphenyl)carbazole
CID 137421098
9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,7-bis(2,4,6-trimethylphenyl)carbazole
CID 137421456

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile (CID 156511406) is 3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile is Cc1cc(C)c(-c2ccc3c4ccccc4n(-c4c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc(C#N)cc4-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c(C)c1.
What is the InChIKey of 3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile?
The InChIKey is TXMLTUNVEDXMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N6/c1-38-30-39(2)57(40(3)31-38)46-28-29-48-47-26-16-17-27-55(47)66(56(48)34-46)58-49(53-35-51(42-18-8-4-9-19-42)62-59(64-53)44-22-12-6-13-23-44)32-41(37-61)33-50(58)54-36-52(43-20-10-5-11-21-43)63-60(65-54)45-24-14-7-15-25-45/h4-36H,1-3H3.
What are the key properties of 3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile?
3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile has a molecular weight of 847.04 g/mol, XLogP of 14.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 156511406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).