3-(4-tert-butyl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,6-diphenylcarbazol-9-yl)benzonitrile

C44H33N5 — CID 177108817

IUPAC3-(4-tert-butyl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,6-diphenylcarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1nc(-c2ccccc2)nc(-c2cc(C#N)ccc2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)n1
InChIInChI=1S/C44H33N5/c1-44(2,3)43-47-41(32-17-11-6-12-18-32)46-42(48-43)37-25-29(28-45)19-22-40(37)49-38-23-20-33(30-13-7-4-8-14-30)26-35(38)36-27-34(21-24-39(36)49)31-15-9-5-10-16-31/h4-27H,1-3H3
InChIKeySELQZONWJUGAEK-UHFFFAOYSA-N
MW631.78 g/mol
LogP10.81
Rot. Bonds5

About 3-(4-tert-butyl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,6-diphenylcarbazol-9-yl)benzonitrile

3-(4-tert-butyl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,6-diphenylcarbazol-9-yl)benzonitrile (PubChem CID 177108817) has the molecular formula C44H33N5 and a molecular weight of 631.78 g/mol. Its IUPAC name is 3-(4-tert-butyl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,6-diphenylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name3-(4-tert-butyl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,6-diphenylcarbazol-9-yl)benzonitrile
PubChem CID177108817
Molecular FormulaC44H33N5
Molecular Weight631.78 g/mol
Exact Mass631.27
IUPAC Name3-(4-tert-butyl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,6-diphenylcarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1nc(-c2ccccc2)nc(-c2cc(C#N)ccc2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)n1
InChIInChI=1S/C44H33N5/c1-44(2,3)43-47-41(32-17-11-6-12-18-32)46-42(48-43)37-25-29(28-45)19-22-40(37)49-38-23-20-33(30-13-7-4-8-14-30)26-35(38)36-27-34(21-24-39(36)49)31-15-9-5-10-16-31/h4-27H,1-3H3
InChIKeySELQZONWJUGAEK-UHFFFAOYSA-N
XLogP10.81
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.78
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
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(3,5-dimethylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134508097
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
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
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-[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
3-[4-[5-cyano-2-(2,7-diphenylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(2,7-diphenylcarbazol-9-yl)benzonitrile
CID 138713564
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-[3-[4-[5-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 170134707

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,6-diphenylcarbazol-9-yl)benzonitrile?
The IUPAC name of 3-(4-tert-butyl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,6-diphenylcarbazol-9-yl)benzonitrile (CID 177108817) is 3-(4-tert-butyl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,6-diphenylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 3-(4-tert-butyl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,6-diphenylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 3-(4-tert-butyl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,6-diphenylcarbazol-9-yl)benzonitrile is CC(C)(C)c1nc(-c2ccccc2)nc(-c2cc(C#N)ccc2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)n1.
What is the InChIKey of 3-(4-tert-butyl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,6-diphenylcarbazol-9-yl)benzonitrile?
The InChIKey is SELQZONWJUGAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N5/c1-44(2,3)43-47-41(32-17-11-6-12-18-32)46-42(48-43)37-25-29(28-45)19-22-40(37)49-38-23-20-33(30-13-7-4-8-14-30)26-35(38)36-27-34(21-24-39(36)49)31-15-9-5-10-16-31/h4-27H,1-3H3.
What are the key properties of 3-(4-tert-butyl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,6-diphenylcarbazol-9-yl)benzonitrile?
3-(4-tert-butyl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,6-diphenylcarbazol-9-yl)benzonitrile has a molecular weight of 631.78 g/mol, XLogP of 10.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,6-diphenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 177108817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).