4-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile

C54H31N7 — CID 155446819

IUPAC4-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3ccc(C#N)cc3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C54H31N7/c55-32-35-15-21-38(22-16-35)43-27-28-50-48(29-43)45-13-7-8-14-49(45)61(50)51-46(39-23-17-36(33-56)18-24-39)30-44(31-47(51)40-25-19-37(34-57)20-26-40)54-59-52(41-9-3-1-4-10-41)58-53(60-54)42-11-5-2-6-12-42/h1-31H
InChIKeyUAYUFGHZHKUTHX-UHFFFAOYSA-N
MW777.89 g/mol
LogP12.59
Rot. Bonds7

About 4-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile

4-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile (PubChem CID 155446819) has the molecular formula C54H31N7 and a molecular weight of 777.89 g/mol. Its IUPAC name is 4-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
PubChem CID155446819
Molecular FormulaC54H31N7
Molecular Weight777.89 g/mol
Exact Mass777.26
IUPAC Name4-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3ccc(C#N)cc3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C54H31N7/c55-32-35-15-21-38(22-16-35)43-27-28-50-48(29-43)45-13-7-8-14-49(45)61(50)51-46(39-23-17-36(33-56)18-24-39)30-44(31-47(51)40-25-19-37(34-57)20-26-40)54-59-52(41-9-3-1-4-10-41)58-53(60-54)42-11-5-2-6-12-42/h1-31H
InChIKeyUAYUFGHZHKUTHX-UHFFFAOYSA-N
XLogP12.59
TPSA114.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.89
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 155447249
3-[3-(3-cyanophenyl)-2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155446457
4-[3-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 155446971
4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 155656722
3-[3-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155446404
9-[2,6-diphenyl-4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-phenylcarbazole
CID 146280804
4-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421119
9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146281051
9-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3-phenylcarbazole
CID 146280577
9-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole
CID 167403537
3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 155656799
2-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 155447205

Frequently Asked Questions

What is the IUPAC name of 4-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile?
The IUPAC name of 4-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile (CID 155446819) is 4-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile?
The canonical SMILES for 4-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3ccc(C#N)cc3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile?
The InChIKey is UAYUFGHZHKUTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N7/c55-32-35-15-21-38(22-16-35)43-27-28-50-48(29-43)45-13-7-8-14-49(45)61(50)51-46(39-23-17-36(33-56)18-24-39)30-44(31-47(51)40-25-19-37(34-57)20-26-40)54-59-52(41-9-3-1-4-10-41)58-53(60-54)42-11-5-2-6-12-42/h1-31H.
What are the key properties of 4-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile?
4-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile has a molecular weight of 777.89 g/mol, XLogP of 12.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile is sourced from PubChem (CID 155446819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).