3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole

C60H36F6N4 — CID 155462942

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
SMILESFC(F)(F)c1cc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2-c2ccccc2-n2c3ccccc3c3ccccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C60H36F6N4/c61-59(62,63)42-31-41(32-43(35-42)60(64,65)66)39-28-30-56-49(33-39)47-22-10-14-26-55(47)70(56)57-34-40(58-67-50(37-15-3-1-4-16-37)36-51(68-58)38-17-5-2-6-18-38)27-29-48(57)46-21-9-13-25-54(46)69-52-23-11-7-19-44(52)45-20-8-12-24-53(45)69/h1-36H
InChIKeyBQMZBNIYYIOTGU-UHFFFAOYSA-N
MW926.96 g/mol
LogP17.04
Rot. Bonds7

About 3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole

3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole (PubChem CID 155462942) has the molecular formula C60H36F6N4 and a molecular weight of 926.96 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
PubChem CID155462942
Molecular FormulaC60H36F6N4
Molecular Weight926.96 g/mol
Exact Mass926.28
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
SMILESFC(F)(F)c1cc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2-c2ccccc2-n2c3ccccc3c3ccccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C60H36F6N4/c61-59(62,63)42-31-41(32-43(35-42)60(64,65)66)39-28-30-56-49(33-39)47-22-10-14-26-55(47)70(56)57-34-40(58-67-50(37-15-3-1-4-16-37)36-51(68-58)38-17-5-2-6-18-38)27-29-48(57)46-21-9-13-25-54(46)69-52-23-11-7-19-44(52)45-20-8-12-24-53(45)69/h1-36H
InChIKeyBQMZBNIYYIOTGU-UHFFFAOYSA-N
XLogP17.04
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.96
LogP ≤ 517.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-[4-(2,6-diphenylpyrimidin-4-yl)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]carbazole
CID 161474942
3-carbazol-9-yl-9-[2-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole;3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole;9-[2-[2-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole;9-[2-[4-(4,6-diphenylpyrimidin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole
CID 159261000
3-tert-butyl-9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 155463309
9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole
CID 155463041
9-[2-(2-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)carbazole
CID 155462877
9-[2,6-bis(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]carbazole
CID 156511503
5-[9-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 162611751
3,6-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-9-(2-phenylphenyl)carbazole
CID 170285922
3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-fluorophenyl)phenyl]carbazole
CID 138549450
9-[2-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,6-bis(3,5-dimethylphenyl)carbazole
CID 155462813
2-(3,5-dimethylphenyl)-9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazole;9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole
CID 158772964
9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole
CID 155462612

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole (CID 155462942) is 3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole is FC(F)(F)c1cc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2-c2ccccc2-n2c3ccccc3c3ccccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?
The InChIKey is BQMZBNIYYIOTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36F6N4/c61-59(62,63)42-31-41(32-43(35-42)60(64,65)66)39-28-30-56-49(33-39)47-22-10-14-26-55(47)70(56)57-34-40(58-67-50(37-15-3-1-4-16-37)36-51(68-58)38-17-5-2-6-18-38)27-29-48(57)46-21-9-13-25-54(46)69-52-23-11-7-19-44(52)45-20-8-12-24-53(45)69/h1-36H.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?
3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole has a molecular weight of 926.96 g/mol, XLogP of 17.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole is sourced from PubChem (CID 155462942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).