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

C66H44N6 — CID 154603109

IUPAC3-[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
SMILESCc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-n2c3ccccc3c3cc(-c4ccc(C)cc4)ccc32)cc1
InChIInChI=1S/C66H44N6/c1-42-21-26-45(27-22-42)49-30-34-61-55(38-49)52-17-9-11-19-58(52)71(61)60-33-25-44(41-67)37-54(60)57-40-51(66-69-64(47-13-5-3-6-14-47)68-65(70-66)48-15-7-4-8-16-48)32-36-63(57)72-59-20-12-10-18-53(59)56-39-50(31-35-62(56)72)46-28-23-43(2)24-29-46/h3-40H,1-2H3
InChIKeyJZCOQQPHZKAWNE-UHFFFAOYSA-N
MW921.12 g/mol
LogP16.56
Rot. Bonds8

About 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

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 (PubChem CID 154603109) has the molecular formula C66H44N6 and a molecular weight of 921.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID154603109
Molecular FormulaC66H44N6
Molecular Weight921.12 g/mol
Exact Mass920.36
IUPAC Name3-[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
SMILESCc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-n2c3ccccc3c3cc(-c4ccc(C)cc4)ccc32)cc1
InChIInChI=1S/C66H44N6/c1-42-21-26-45(27-22-42)49-30-34-61-55(38-49)52-17-9-11-19-58(52)71(61)60-33-25-44(41-67)37-54(60)57-40-51(66-69-64(47-13-5-3-6-14-47)68-65(70-66)48-15-7-4-8-16-48)32-36-63(57)72-59-20-12-10-18-53(59)56-39-50(31-35-62(56)72)46-28-23-43(2)24-29-46/h3-40H,1-2H3
InChIKeyJZCOQQPHZKAWNE-UHFFFAOYSA-N
XLogP16.56
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.12
LogP ≤ 516.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421119
4-[9-[2-[3-[2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 162500780
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
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 137414465
4-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(2-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 139496044
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
4-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421307
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
4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-methylphenyl]benzonitrile
CID 157473750
4-(3,6-diphenylcarbazol-9-yl)-3-[2-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155003386
4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]phenyl]benzonitrile
CID 139495805

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-n2c3ccccc3c3cc(-c4ccc(C)cc4)ccc32)cc1.
What is the InChIKey of 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?
The InChIKey is JZCOQQPHZKAWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N6/c1-42-21-26-45(27-22-42)49-30-34-61-55(38-49)52-17-9-11-19-58(52)71(61)60-33-25-44(41-67)37-54(60)57-40-51(66-69-64(47-13-5-3-6-14-47)68-65(70-66)48-15-7-4-8-16-48)32-36-63(57)72-59-20-12-10-18-53(59)56-39-50(31-35-62(56)72)46-28-23-43(2)24-29-46/h3-40H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 921.12 g/mol, XLogP of 16.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154603109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).