9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile

C51H30N8 — CID 137414835

IUPAC9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
SMILESN#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C51H30N8/c52-31-33-21-24-45-40(27-33)41-28-34(32-53)22-25-46(41)59(45)47-26-23-39(44-30-43(35-13-5-1-6-14-35)54-48(55-44)36-15-7-2-8-16-36)29-42(47)51-57-49(37-17-9-3-10-18-37)56-50(58-51)38-19-11-4-12-20-38/h1-30H
InChIKeyMJAXNIMWCAFERA-UHFFFAOYSA-N
MW754.86 g/mol
LogP11.50
Rot. Bonds7

About 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile

9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile (PubChem CID 137414835) has the molecular formula C51H30N8 and a molecular weight of 754.86 g/mol. Its IUPAC name is 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile.

Molecular Properties

Compound Name9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
PubChem CID137414835
Molecular FormulaC51H30N8
Molecular Weight754.86 g/mol
Exact Mass754.26
IUPAC Name9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
SMILESN#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C51H30N8/c52-31-33-21-24-45-40(27-33)41-28-34(32-53)22-25-46(41)59(45)47-26-23-39(44-30-43(35-13-5-1-6-14-35)54-48(55-44)36-15-7-2-8-16-36)29-42(47)51-57-49(37-17-9-3-10-18-37)56-50(58-51)38-19-11-4-12-20-38/h1-30H
InChIKeyMJAXNIMWCAFERA-UHFFFAOYSA-N
XLogP11.50
TPSA116.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.86
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 137414465
9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 137414575
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
4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 164743992
9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 137420974
4-[4-(3,6-diphenylcarbazol-9-yl)-3-[4-(3,6-diphenylcarbazol-9-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139496057
9-[2-(3-cyanophenyl)-4-[2-(3,6-dicyanocarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 139496004
4-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-3-[4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-5-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 138712675
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
4-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137420750
4-[4-[5-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 170664857
4-[3-(4-carbazol-9-yl-3-phenylphenyl)carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 164744087

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile?
The IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile (CID 137414835) is 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile.
What is the SMILES notation for 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile?
The canonical SMILES for 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile is N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile?
The InChIKey is MJAXNIMWCAFERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N8/c52-31-33-21-24-45-40(27-33)41-28-34(32-53)22-25-46(41)59(45)47-26-23-39(44-30-43(35-13-5-1-6-14-35)54-48(55-44)36-15-7-2-8-16-36)29-42(47)51-57-49(37-17-9-3-10-18-37)56-50(58-51)38-19-11-4-12-20-38/h1-30H.
What are the key properties of 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile?
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile has a molecular weight of 754.86 g/mol, XLogP of 11.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 137414835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).