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

C49H29F9N4 — CID 155447406

IUPAC9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole
SMILESCc1ccc2c(c1)c1cc(C(F)(F)F)ccc1n2-c1c(-c2ccc(C(F)(F)F)cc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C49H29F9N4/c1-28-12-22-41-39(24-28)40-27-36(49(56,57)58)21-23-42(40)62(41)43-37(29-13-17-34(18-14-29)47(50,51)52)25-33(26-38(43)30-15-19-35(20-16-30)48(53,54)55)46-60-44(31-8-4-2-5-9-31)59-45(61-46)32-10-6-3-7-11-32/h2-27H,1H3
InChIKeyXKDYGRBNKVGCSL-UHFFFAOYSA-N
MW844.78 g/mol
LogP14.67
Rot. Bonds6

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

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole (PubChem CID 155447406) has the molecular formula C49H29F9N4 and a molecular weight of 844.78 g/mol. Its IUPAC name is 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole.

Molecular Properties

Compound Name9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole
PubChem CID155447406
Molecular FormulaC49H29F9N4
Molecular Weight844.78 g/mol
Exact Mass844.22
IUPAC Name9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole
SMILESCc1ccc2c(c1)c1cc(C(F)(F)F)ccc1n2-c1c(-c2ccc(C(F)(F)F)cc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C49H29F9N4/c1-28-12-22-41-39(24-28)40-27-36(49(56,57)58)21-23-42(40)62(41)43-37(29-13-17-34(18-14-29)47(50,51)52)25-33(26-38(43)30-15-19-35(20-16-30)48(53,54)55)46-60-44(31-8-4-2-5-9-31)59-45(61-46)32-10-6-3-7-11-32/h2-27H,1H3
InChIKeyXKDYGRBNKVGCSL-UHFFFAOYSA-N
XLogP14.67
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.78
LogP ≤ 514.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3,6-bis(3-methylphenyl)carbazole
CID 161470259
9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylcarbazole
CID 155446598
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3,6-bis(2-methylphenyl)carbazole
CID 161442212
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole
CID 162611962
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-3-methylcarbazole
CID 158199307
3,6-bis(2,4-dimethylphenyl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazole
CID 160520902
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(3-methylphenyl)carbazole
CID 160846045
9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole
CID 160614221
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole
CID 163662138
9-[2-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole
CID 138554635
9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-(trifluoromethyl)carbazole
CID 160692189
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-3,6-bis(trifluoromethyl)carbazole
CID 155447381

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole?
The IUPAC name of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole (CID 155447406) is 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole.
What is the SMILES notation for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole?
The canonical SMILES for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole is Cc1ccc2c(c1)c1cc(C(F)(F)F)ccc1n2-c1c(-c2ccc(C(F)(F)F)cc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole?
The InChIKey is XKDYGRBNKVGCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29F9N4/c1-28-12-22-41-39(24-28)40-27-36(49(56,57)58)21-23-42(40)62(41)43-37(29-13-17-34(18-14-29)47(50,51)52)25-33(26-38(43)30-15-19-35(20-16-30)48(53,54)55)46-60-44(31-8-4-2-5-9-31)59-45(61-46)32-10-6-3-7-11-32/h2-27H,1H3.
What are the key properties of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole?
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole has a molecular weight of 844.78 g/mol, XLogP of 14.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole is sourced from PubChem (CID 155447406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).