9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole

C50H36F3N3 — CID 160614221

IUPAC9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole
SMILESCc1cccc(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-c3cccc(C(F)(F)F)c3)c2-n2c3ccc(C)cc3c3cc(C)ccc32)c1
InChIInChI=1S/C50H36F3N3/c1-31-12-10-17-36(24-31)40-28-38(49-54-44(34-13-6-4-7-14-34)30-45(55-49)35-15-8-5-9-16-35)29-41(37-18-11-19-39(27-37)50(51,52)53)48(40)56-46-22-20-32(2)25-42(46)43-26-33(3)21-23-47(43)56/h4-30H,1-3H3
InChIKeyFKCNGJVWQOZBPW-UHFFFAOYSA-N
MW735.85 g/mol
LogP13.85
Rot. Bonds6

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

9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole (PubChem CID 160614221) has the molecular formula C50H36F3N3 and a molecular weight of 735.85 g/mol. Its IUPAC name is 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole.

Molecular Properties

Compound Name9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole
PubChem CID160614221
Molecular FormulaC50H36F3N3
Molecular Weight735.85 g/mol
Exact Mass735.29
IUPAC Name9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole
SMILESCc1cccc(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-c3cccc(C(F)(F)F)c3)c2-n2c3ccc(C)cc3c3cc(C)ccc32)c1
InChIInChI=1S/C50H36F3N3/c1-31-12-10-17-36(24-31)40-28-38(49-54-44(34-13-6-4-7-14-34)30-45(55-49)35-15-8-5-9-16-35)29-41(37-18-11-19-39(27-37)50(51,52)53)48(40)56-46-22-20-32(2)25-42(46)43-26-33(3)21-23-47(43)56/h4-30H,1-3H3
InChIKeyFKCNGJVWQOZBPW-UHFFFAOYSA-N
XLogP13.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.85
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylcarbazole
CID 155446598
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
3,6-bis[2,4-bis(trifluoromethyl)phenyl]-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazole
CID 155447671
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
3,6-bis[2,4-bis(trifluoromethyl)phenyl]-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazole
CID 155446573
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
4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 155447090
9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-methylcarbazole
CID 158632518
5-[6-(3,5-dicyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155447593
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
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

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole?
The IUPAC name of 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole (CID 160614221) is 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole.
What is the SMILES notation for 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole?
The canonical SMILES for 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole is Cc1cccc(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-c3cccc(C(F)(F)F)c3)c2-n2c3ccc(C)cc3c3cc(C)ccc32)c1.
What is the InChIKey of 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole?
The InChIKey is FKCNGJVWQOZBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36F3N3/c1-31-12-10-17-36(24-31)40-28-38(49-54-44(34-13-6-4-7-14-34)30-45(55-49)35-15-8-5-9-16-35)29-41(37-18-11-19-39(27-37)50(51,52)53)48(40)56-46-22-20-32(2)25-42(46)43-26-33(3)21-23-47(43)56/h4-30H,1-3H3.
What are the key properties of 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole?
9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole has a molecular weight of 735.85 g/mol, XLogP of 13.85, 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-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole is sourced from PubChem (CID 160614221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).