3-[7-(3-cyanophenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzonitrile

C64H39N7 — CID 137421194

IUPAC3-[7-(3-cyanophenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c4ccc(-c5cccc(C#N)c5)cc4n(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c1
InChIInChI=1S/C64H39N7/c65-40-42-15-13-25-48(33-42)50-27-30-53-54-31-28-51(49-26-14-16-43(34-49)41-66)37-62(54)71(61(53)36-50)60-32-29-52(64-68-56(44-17-5-1-6-18-44)38-57(69-64)45-19-7-2-8-20-45)35-55(60)59-39-58(46-21-9-3-10-22-46)67-63(70-59)47-23-11-4-12-24-47/h1-39H
InChIKeyDBPLIBDTFLQELW-UHFFFAOYSA-N
MW906.07 g/mol
LogP15.44
Rot. Bonds9

About 3-[7-(3-cyanophenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzonitrile

3-[7-(3-cyanophenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzonitrile (PubChem CID 137421194) has the molecular formula C64H39N7 and a molecular weight of 906.07 g/mol. Its IUPAC name is 3-[7-(3-cyanophenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[7-(3-cyanophenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzonitrile
PubChem CID137421194
Molecular FormulaC64H39N7
Molecular Weight906.07 g/mol
Exact Mass905.33
IUPAC Name3-[7-(3-cyanophenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c4ccc(-c5cccc(C#N)c5)cc4n(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c1
InChIInChI=1S/C64H39N7/c65-40-42-15-13-25-48(33-42)50-27-30-53-54-31-28-51(49-26-14-16-43(34-49)41-66)37-62(54)71(61(53)36-50)60-32-29-52(64-68-56(44-17-5-1-6-18-44)38-57(69-64)45-19-7-2-8-20-45)35-55(60)59-39-58(46-21-9-3-10-22-46)67-63(70-59)47-23-11-4-12-24-47/h1-39H
InChIKeyDBPLIBDTFLQELW-UHFFFAOYSA-N
XLogP15.44
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.07
LogP ≤ 515.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[7-(3-cyanophenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
CID 137420936
3-[7-(3-cyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
CID 137421475
3-[7-(3-cyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
CID 137421391
3-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
CID 137421286
3-[6-(3-cyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421440
3-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137420961
4-[9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
CID 137421368
9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 137414575
9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-diphenylcarbazole
CID 137414844
5-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 137414622
5-[9-[2-[4-[2-[2,7-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-cyanophenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 138713577
2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
CID 137421152

Frequently Asked Questions

What is the IUPAC name of 3-[7-(3-cyanophenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzonitrile?
The IUPAC name of 3-[7-(3-cyanophenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzonitrile (CID 137421194) is 3-[7-(3-cyanophenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzonitrile.
What is the SMILES notation for 3-[7-(3-cyanophenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzonitrile?
The canonical SMILES for 3-[7-(3-cyanophenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzonitrile is N#Cc1cccc(-c2ccc3c4ccc(-c5cccc(C#N)c5)cc4n(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c1.
What is the InChIKey of 3-[7-(3-cyanophenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzonitrile?
The InChIKey is DBPLIBDTFLQELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H39N7/c65-40-42-15-13-25-48(33-42)50-27-30-53-54-31-28-51(49-26-14-16-43(34-49)41-66)37-62(54)71(61(53)36-50)60-32-29-52(64-68-56(44-17-5-1-6-18-44)38-57(69-64)45-19-7-2-8-20-45)35-55(60)59-39-58(46-21-9-3-10-22-46)67-63(70-59)47-23-11-4-12-24-47/h1-39H.
What are the key properties of 3-[7-(3-cyanophenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzonitrile?
3-[7-(3-cyanophenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzonitrile has a molecular weight of 906.07 g/mol, XLogP of 15.44, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(3-cyanophenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzonitrile is sourced from PubChem (CID 137421194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).