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

C44H27N7 — CID 164744322

IUPAC3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(5-phenylpyrimidin-2-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3cc(-c4ncc(-c5ccccc5)cn4)ccc32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C44H27N7/c45-26-29-20-22-40(37(24-29)44-49-42(31-14-6-2-7-15-31)48-43(50-44)32-16-8-3-9-17-32)51-38-19-11-10-18-35(38)36-25-33(21-23-39(36)51)41-46-27-34(28-47-41)30-12-4-1-5-13-30/h1-25,27-28H
InChIKeyOSEQLYQGTGYSLA-UHFFFAOYSA-N
MW653.75 g/mol
LogP9.97
Rot. Bonds6

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

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(5-phenylpyrimidin-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 164744322) has the molecular formula C44H27N7 and a molecular weight of 653.75 g/mol. Its IUPAC name is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(5-phenylpyrimidin-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(5-phenylpyrimidin-2-yl)carbazol-9-yl]benzonitrile
PubChem CID164744322
Molecular FormulaC44H27N7
Molecular Weight653.75 g/mol
Exact Mass653.23
IUPAC Name3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(5-phenylpyrimidin-2-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3cc(-c4ncc(-c5ccccc5)cn4)ccc32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C44H27N7/c45-26-29-20-22-40(37(24-29)44-49-42(31-14-6-2-7-15-31)48-43(50-44)32-16-8-3-9-17-32)51-38-19-11-10-18-35(38)36-25-33(21-23-39(36)51)41-46-27-34(28-47-41)30-12-4-1-5-13-30/h1-25,27-28H
InChIKeyOSEQLYQGTGYSLA-UHFFFAOYSA-N
XLogP9.97
TPSA93.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.75
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)benzonitrile
CID 170445850
4-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421119
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 137414465
5-[9-[4-cyano-2-[4-[5-cyano-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138712673
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile
CID 155003380
3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 154603109
5-[2-[3-[4-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-9-yl]-5-cyanophenyl]benzene-1,3-dicarbonitrile
CID 164743999
3-[4-carbazol-9-yl-6-[4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 166983956
3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 146429626
3-[4-[5-cyano-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138713139
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-[4-[5-cyano-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 138712816

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(5-phenylpyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(5-phenylpyrimidin-2-yl)carbazol-9-yl]benzonitrile (CID 164744322) is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(5-phenylpyrimidin-2-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(5-phenylpyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(5-phenylpyrimidin-2-yl)carbazol-9-yl]benzonitrile is N#Cc1ccc(-n2c3ccccc3c3cc(-c4ncc(-c5ccccc5)cn4)ccc32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(5-phenylpyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The InChIKey is OSEQLYQGTGYSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N7/c45-26-29-20-22-40(37(24-29)44-49-42(31-14-6-2-7-15-31)48-43(50-44)32-16-8-3-9-17-32)51-38-19-11-10-18-35(38)36-25-33(21-23-39(36)51)41-46-27-34(28-47-41)30-12-4-1-5-13-30/h1-25,27-28H.
What are the key properties of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(5-phenylpyrimidin-2-yl)carbazol-9-yl]benzonitrile?
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(5-phenylpyrimidin-2-yl)carbazol-9-yl]benzonitrile has a molecular weight of 653.75 g/mol, XLogP of 9.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(5-phenylpyrimidin-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 164744322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).