2,7-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(trifluoromethyl)phenyl]phenyl]carbazole

C48H41F3N4 — CID 138486549

IUPAC2,7-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(trifluoromethyl)phenyl]phenyl]carbazole
SMILESCC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-c3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C48H41F3N4/c1-46(2,3)34-21-24-38-39-25-22-35(47(4,5)6)29-42(39)55(41(38)28-34)40-27-33(20-23-37(40)32-18-13-19-36(26-32)48(49,50)51)45-53-43(30-14-9-7-10-15-30)52-44(54-45)31-16-11-8-12-17-31/h7-29H,1-6H3
InChIKeyMBLHEQNJBBUXFA-UHFFFAOYSA-N
MW730.88 g/mol
LogP13.25
Rot. Bonds5

About 2,7-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(trifluoromethyl)phenyl]phenyl]carbazole

2,7-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(trifluoromethyl)phenyl]phenyl]carbazole (PubChem CID 138486549) has the molecular formula C48H41F3N4 and a molecular weight of 730.88 g/mol. Its IUPAC name is 2,7-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(trifluoromethyl)phenyl]phenyl]carbazole.

Molecular Properties

Compound Name2,7-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(trifluoromethyl)phenyl]phenyl]carbazole
PubChem CID138486549
Molecular FormulaC48H41F3N4
Molecular Weight730.88 g/mol
Exact Mass730.33
IUPAC Name2,7-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(trifluoromethyl)phenyl]phenyl]carbazole
SMILESCC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-c3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C48H41F3N4/c1-46(2,3)34-21-24-38-39-25-22-35(47(4,5)6)29-42(39)55(41(38)28-34)40-27-33(20-23-37(40)32-18-13-19-36(26-32)48(49,50)51)45-53-43(30-14-9-7-10-15-30)52-44(54-45)31-16-11-8-12-17-31/h7-29H,1-6H3
InChIKeyMBLHEQNJBBUXFA-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

9-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(trifluoromethyl)carbazole
CID 162611788
3-tert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 142543965
2-[3,5-bis(trifluoromethyl)phenyl]-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(trifluoromethyl)phenyl]phenyl]carbazole
CID 138486398
2-tert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 138486383
2-tert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]carbazole
CID 142555860
2,7-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-fluorophenyl)phenyl]carbazole
CID 138549431
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-[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
2,7-di(carbazol-9-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole
CID 138486289
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-ditert-butylcarbazole
CID 137414629
3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 138486384
3-[2,4-bis(trifluoromethyl)phenyl]-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 138486806

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(trifluoromethyl)phenyl]phenyl]carbazole?
The IUPAC name of 2,7-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(trifluoromethyl)phenyl]phenyl]carbazole (CID 138486549) is 2,7-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(trifluoromethyl)phenyl]phenyl]carbazole.
What is the SMILES notation for 2,7-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(trifluoromethyl)phenyl]phenyl]carbazole?
The canonical SMILES for 2,7-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(trifluoromethyl)phenyl]phenyl]carbazole is CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-c3cccc(C(F)(F)F)c3)c2c1.
What is the InChIKey of 2,7-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(trifluoromethyl)phenyl]phenyl]carbazole?
The InChIKey is MBLHEQNJBBUXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41F3N4/c1-46(2,3)34-21-24-38-39-25-22-35(47(4,5)6)29-42(39)55(41(38)28-34)40-27-33(20-23-37(40)32-18-13-19-36(26-32)48(49,50)51)45-53-43(30-14-9-7-10-15-30)52-44(54-45)31-16-11-8-12-17-31/h7-29H,1-6H3.
What are the key properties of 2,7-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(trifluoromethyl)phenyl]phenyl]carbazole?
2,7-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(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 2,7-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(trifluoromethyl)phenyl]phenyl]carbazole is sourced from PubChem (CID 138486549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).