2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4,5-bis(2-phenylcarbazol-9-yl)benzonitrile

C48H32N6 — CID 138729657

IUPAC2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4,5-bis(2-phenylcarbazol-9-yl)benzonitrile
SMILESCc1nc(C)nc(-c2cc(-n3c4ccccc4c4ccc(-c5ccccc5)cc43)c(-n3c4ccccc4c4ccc(-c5ccccc5)cc43)cc2C#N)n1
InChIInChI=1S/C48H32N6/c1-30-50-31(2)52-48(51-30)41-28-47(54-43-20-12-10-18-38(43)40-24-22-35(26-45(40)54)33-15-7-4-8-16-33)46(27-36(41)29-49)53-42-19-11-9-17-37(42)39-23-21-34(25-44(39)53)32-13-5-3-6-14-32/h3-28H,1-2H3
InChIKeyDDAIXHVVZANMPV-UHFFFAOYSA-N
MW692.83 g/mol
LogP11.56
Rot. Bonds5

About 2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4,5-bis(2-phenylcarbazol-9-yl)benzonitrile

2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4,5-bis(2-phenylcarbazol-9-yl)benzonitrile (PubChem CID 138729657) has the molecular formula C48H32N6 and a molecular weight of 692.83 g/mol. Its IUPAC name is 2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4,5-bis(2-phenylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4,5-bis(2-phenylcarbazol-9-yl)benzonitrile
PubChem CID138729657
Molecular FormulaC48H32N6
Molecular Weight692.83 g/mol
Exact Mass692.27
IUPAC Name2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4,5-bis(2-phenylcarbazol-9-yl)benzonitrile
SMILESCc1nc(C)nc(-c2cc(-n3c4ccccc4c4ccc(-c5ccccc5)cc43)c(-n3c4ccccc4c4ccc(-c5ccccc5)cc43)cc2C#N)n1
InChIInChI=1S/C48H32N6/c1-30-50-31(2)52-48(51-30)41-28-47(54-43-20-12-10-18-38(43)40-24-22-35(26-45(40)54)33-15-7-4-8-16-33)46(27-36(41)29-49)53-42-19-11-9-17-37(42)39-23-21-34(25-44(39)53)32-13-5-3-6-14-32/h3-28H,1-2H3
InChIKeyDDAIXHVVZANMPV-UHFFFAOYSA-N
XLogP11.56
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.83
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-(2-phenylcarbazol-9-yl)benzonitrile
CID 134508080
2-(4,6-dimethyl-1,3,5-triazin-2-yl)-5-(2-phenylcarbazol-9-yl)benzonitrile
CID 134508120
2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 155217531
2,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 138729193
4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile
CID 155216774
4-(4,6-dimethyl-1,3,5-triazin-2-yl)-2-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 134508031
2-[9-[2,4-bis(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
CID 137420905
9-[5-cyano-2-(3-cyanocarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile
CID 155217697
3-[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476151
2-(3-cyanophenyl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 155377559
5-[2-[9-[5-cyano-4-(3-cyanophenyl)-2-(2-phenylcarbazol-9-yl)phenyl]-2-phenylcarbazol-3-yl]-3-phenylcarbazol-9-yl]-2-(3-cyanophenyl)-4-(3-phenylcarbazol-9-yl)benzonitrile
CID 146237934
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138729658

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4,5-bis(2-phenylcarbazol-9-yl)benzonitrile?
The IUPAC name of 2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4,5-bis(2-phenylcarbazol-9-yl)benzonitrile (CID 138729657) is 2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4,5-bis(2-phenylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4,5-bis(2-phenylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4,5-bis(2-phenylcarbazol-9-yl)benzonitrile is Cc1nc(C)nc(-c2cc(-n3c4ccccc4c4ccc(-c5ccccc5)cc43)c(-n3c4ccccc4c4ccc(-c5ccccc5)cc43)cc2C#N)n1.
What is the InChIKey of 2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4,5-bis(2-phenylcarbazol-9-yl)benzonitrile?
The InChIKey is DDAIXHVVZANMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N6/c1-30-50-31(2)52-48(51-30)41-28-47(54-43-20-12-10-18-38(43)40-24-22-35(26-45(40)54)33-15-7-4-8-16-33)46(27-36(41)29-49)53-42-19-11-9-17-37(42)39-23-21-34(25-44(39)53)32-13-5-3-6-14-32/h3-28H,1-2H3.
What are the key properties of 2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4,5-bis(2-phenylcarbazol-9-yl)benzonitrile?
2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4,5-bis(2-phenylcarbazol-9-yl)benzonitrile has a molecular weight of 692.83 g/mol, XLogP of 11.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4,5-bis(2-phenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 138729657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).