5-(3-tert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile

C38H29N5 — CID 134476705

IUPAC5-(3-tert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(C#N)c1
InChIInChI=1S/C38H29N5/c1-38(2,3)28-18-21-34-32(23-28)31-16-10-11-17-33(31)43(34)29-19-20-30(27(22-29)24-39)37-41-35(25-12-6-4-7-13-25)40-36(42-37)26-14-8-5-9-15-26/h4-23H,1-3H3
InChIKeyAASWWQOCACFFNW-UHFFFAOYSA-N
MW555.69 g/mol
LogP9.14
Rot. Bonds4

About 5-(3-tert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile

5-(3-tert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 134476705) has the molecular formula C38H29N5 and a molecular weight of 555.69 g/mol. Its IUPAC name is 5-(3-tert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

Compound Name5-(3-tert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
PubChem CID134476705
Molecular FormulaC38H29N5
Molecular Weight555.69 g/mol
Exact Mass555.24
IUPAC Name5-(3-tert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(C#N)c1
InChIInChI=1S/C38H29N5/c1-38(2,3)28-18-21-34-32(23-28)31-16-10-11-17-33(31)43(34)29-19-20-30(27(22-29)24-39)37-41-35(25-12-6-4-7-13-25)40-36(42-37)26-14-8-5-9-15-26/h4-23H,1-3H3
InChIKeyAASWWQOCACFFNW-UHFFFAOYSA-N
XLogP9.14
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.69
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-tert-butylcarbazol-9-yl)-2-[4-[4-(3-tert-butylcarbazol-9-yl)-2-(4-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 174170525
5-(3-carbazol-9-ylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476292
5-(3-tert-butylcarbazol-9-yl)-2-[4-[2-(3-cyanophenyl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 174170476
2-[4-[2-(2-cyanophenyl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 170664954
9-[3-cyano-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 134508127
4-(3-tert-butylcarbazol-9-yl)-2-[2-(3-tert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155003329
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 134476313
5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 138579613
2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-[5-(3,6-ditert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139496037
5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 126730512
2,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134321066
4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-[5-(3,6-ditert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139495579

Frequently Asked Questions

What is the IUPAC name of 5-(3-tert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The IUPAC name of 5-(3-tert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (CID 134476705) is 5-(3-tert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.
What is the SMILES notation for 5-(3-tert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The canonical SMILES for 5-(3-tert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(C#N)c1.
What is the InChIKey of 5-(3-tert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The InChIKey is AASWWQOCACFFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29N5/c1-38(2,3)28-18-21-34-32(23-28)31-16-10-11-17-33(31)43(34)29-19-20-30(27(22-29)24-39)37-41-35(25-12-6-4-7-13-25)40-36(42-37)26-14-8-5-9-15-26/h4-23H,1-3H3.
What are the key properties of 5-(3-tert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
5-(3-tert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 555.69 g/mol, XLogP of 9.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-tert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 134476705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).