9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole

C42H29F3N4 — CID 138486673

IUPAC9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2ccccc2C(F)(F)F)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C42H29F3N4/c1-26-17-21-37-33(23-26)34-24-27(2)18-22-38(34)49(37)30-19-20-31(32-15-9-10-16-36(32)42(43,44)45)35(25-30)41-47-39(28-11-5-3-6-12-28)46-40(48-41)29-13-7-4-8-14-29/h3-25H,1-2H3
InChIKeyMLIAGPSCBAPKIG-UHFFFAOYSA-N
MW646.72 g/mol
LogP11.27
Rot. Bonds5

About 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole

9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole (PubChem CID 138486673) has the molecular formula C42H29F3N4 and a molecular weight of 646.72 g/mol. Its IUPAC name is 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole.

Molecular Properties

Compound Name9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole
PubChem CID138486673
Molecular FormulaC42H29F3N4
Molecular Weight646.72 g/mol
Exact Mass646.23
IUPAC Name9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2ccccc2C(F)(F)F)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C42H29F3N4/c1-26-17-21-37-33(23-26)34-24-27(2)18-22-38(34)49(37)30-19-20-31(32-15-9-10-16-36(32)42(43,44)45)35(25-30)41-47-39(28-11-5-3-6-12-28)46-40(48-41)29-13-7-4-8-14-29/h3-25H,1-2H3
InChIKeyMLIAGPSCBAPKIG-UHFFFAOYSA-N
XLogP11.27
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.72
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-bis(2,4-dimethylphenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]carbazole
CID 138486703
3,6-di(carbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[2-(trifluoromethyl)phenyl]phenyl]carbazole
CID 156509847
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-(2,4,6-trimethylphenyl)carbazole
CID 138486861
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2,7-diphenylcarbazole
CID 138486679
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[2-(trifluoromethyl)phenyl]phenyl]-3-(2-methylphenyl)carbazole
CID 156509806
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole
CID 162611962
[2-[4-(3,6-dimethylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-triphenylsilane
CID 161291237
9-[2-[4-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(trifluoromethyl)phenyl]carbazole
CID 169059833
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[2-(trifluoromethyl)phenyl]phenyl]-2,7-diphenylcarbazole
CID 156509734
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile
CID 138486696
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-fluorophenyl)phenyl]-3,6-dimethylcarbazole;ethane
CID 142555822
4-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 156509870

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole?
The IUPAC name of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole (CID 138486673) is 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole.
What is the SMILES notation for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole?
The canonical SMILES for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2ccccc2C(F)(F)F)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole?
The InChIKey is MLIAGPSCBAPKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29F3N4/c1-26-17-21-37-33(23-26)34-24-27(2)18-22-38(34)49(37)30-19-20-31(32-15-9-10-16-36(32)42(43,44)45)35(25-30)41-47-39(28-11-5-3-6-12-28)46-40(48-41)29-13-7-4-8-14-29/h3-25H,1-2H3.
What are the key properties of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole?
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole has a molecular weight of 646.72 g/mol, XLogP of 11.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole is sourced from PubChem (CID 138486673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).