9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylcarbazole

C49H31F6N3 — CID 155446598

IUPAC9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylcarbazole
SMILESCc1ccc2c(c1)c1ccccc1n2-c1c(-c2ccc(C(F)(F)F)cc2)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C49H31F6N3/c1-30-16-25-45-41(26-30)38-14-8-9-15-44(38)58(45)46-39(31-17-21-36(22-18-31)48(50,51)52)27-35(28-40(46)32-19-23-37(24-20-32)49(53,54)55)47-56-42(33-10-4-2-5-11-33)29-43(57-47)34-12-6-3-7-13-34/h2-29H,1H3
InChIKeyHYQAOLHYNAUNGV-UHFFFAOYSA-N
MW775.80 g/mol
LogP14.25
Rot. Bonds6

About 9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylcarbazole

9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylcarbazole (PubChem CID 155446598) has the molecular formula C49H31F6N3 and a molecular weight of 775.80 g/mol. Its IUPAC name is 9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylcarbazole.

Molecular Properties

Compound Name9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylcarbazole
PubChem CID155446598
Molecular FormulaC49H31F6N3
Molecular Weight775.80 g/mol
Exact Mass775.24
IUPAC Name9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylcarbazole
SMILESCc1ccc2c(c1)c1ccccc1n2-c1c(-c2ccc(C(F)(F)F)cc2)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C49H31F6N3/c1-30-16-25-45-41(26-30)38-14-8-9-15-44(38)58(45)46-39(31-17-21-36(22-18-31)48(50,51)52)27-35(28-40(46)32-19-23-37(24-20-32)49(53,54)55)47-56-42(33-10-4-2-5-11-33)29-43(57-47)34-12-6-3-7-13-34/h2-29H,1H3
InChIKeyHYQAOLHYNAUNGV-UHFFFAOYSA-N
XLogP14.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.80
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole
CID 155447406
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(2,4,6-trimethylphenyl)carbazole
CID 159468823
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-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3,6-bis(3-methylphenyl)carbazole
CID 161470259
5-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 155447657
9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155447531
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-3-methylcarbazole
CID 158199307
9-[2,6-bis(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)carbazole
CID 138555653
9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-methylcarbazole;9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-methyl-7-(trifluoromethyl)carbazole;9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-(trifluoromethyl)carbazole;9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)carbazole
CID 158163646
3,6-bis[2,4-bis(trifluoromethyl)phenyl]-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 155447143
9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-3,6-bis(3-methylphenyl)carbazole;9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-3-(3-methylphenyl)carbazole;9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-3-(4-methylphenyl)carbazole
CID 160611449

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylcarbazole?
The IUPAC name of 9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylcarbazole (CID 155446598) is 9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylcarbazole.
What is the SMILES notation for 9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylcarbazole?
The canonical SMILES for 9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylcarbazole is Cc1ccc2c(c1)c1ccccc1n2-c1c(-c2ccc(C(F)(F)F)cc2)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylcarbazole?
The InChIKey is HYQAOLHYNAUNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31F6N3/c1-30-16-25-45-41(26-30)38-14-8-9-15-44(38)58(45)46-39(31-17-21-36(22-18-31)48(50,51)52)27-35(28-40(46)32-19-23-37(24-20-32)49(53,54)55)47-56-42(33-10-4-2-5-11-33)29-43(57-47)34-12-6-3-7-13-34/h2-29H,1H3.
What are the key properties of 9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylcarbazole?
9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylcarbazole has a molecular weight of 775.80 g/mol, XLogP of 14.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylcarbazole is sourced from PubChem (CID 155446598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).