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

C48H41F3N4 — CID 138486384

IUPAC3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2ccc(C(F)(F)F)cc2)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C48H41F3N4/c1-46(2,3)35-22-25-40-38(28-35)39-29-36(47(4,5)6)23-26-41(39)55(40)42-27-33(30-17-20-34(21-18-30)48(49,50)51)19-24-37(42)45-53-43(31-13-9-7-10-14-31)52-44(54-45)32-15-11-8-12-16-32/h7-29H,1-6H3
InChIKeyQGHNJTZUYBRIGN-UHFFFAOYSA-N
MW730.88 g/mol
LogP13.25
Rot. Bonds5

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

3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazole (PubChem CID 138486384) has the molecular formula C48H41F3N4 and a molecular weight of 730.88 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazole
PubChem CID138486384
Molecular FormulaC48H41F3N4
Molecular Weight730.88 g/mol
Exact Mass730.33
IUPAC Name3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2ccc(C(F)(F)F)cc2)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C48H41F3N4/c1-46(2,3)35-22-25-40-38(28-35)39-29-36(47(4,5)6)23-26-41(39)55(40)42-27-33(30-17-20-34(21-18-30)48(49,50)51)19-24-37(42)45-53-43(31-13-9-7-10-14-31)52-44(54-45)32-15-11-8-12-16-32/h7-29H,1-6H3
InChIKeyQGHNJTZUYBRIGN-UHFFFAOYSA-N
XLogP13.25
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.88
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 138486383
3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-fluorophenyl)phenyl]carbazole
CID 138549503
3-tert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 142543965
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-3,6-bis(trifluoromethyl)carbazole
CID 142543888
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 142543910
9-[2-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-bis(trifluoromethyl)carbazole
CID 138554301
3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazole
CID 138549530
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4-methylphenyl)carbazole
CID 138486422
2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 138486444
3,6-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]carbazole
CID 142555883
9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 162611729
3-[4-[4,6-bis[4-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035873

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazole?
The IUPAC name of 3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazole (CID 138486384) is 3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2ccc(C(F)(F)F)cc2)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazole?
The InChIKey is QGHNJTZUYBRIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41F3N4/c1-46(2,3)35-22-25-40-38(28-35)39-29-36(47(4,5)6)23-26-41(39)55(40)42-27-33(30-17-20-34(21-18-30)48(49,50)51)19-24-37(42)45-53-43(31-13-9-7-10-14-31)52-44(54-45)32-15-11-8-12-16-32/h7-29H,1-6H3.
What are the key properties of 3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazole?
3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazole has a molecular weight of 730.88 g/mol, XLogP of 13.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazole is sourced from PubChem (CID 138486384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).