5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole

C57H37F6N3 — CID 155447066

IUPAC5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole
SMILESCC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1c(-c2ccc(C(F)(F)F)cc2)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C57H37F6N3/c1-55(2)46-19-11-9-17-41(46)42-29-30-50-51(52(42)55)43-18-10-12-20-49(43)66(50)53-44(34-21-25-39(26-22-34)56(58,59)60)31-38(32-45(53)35-23-27-40(28-24-35)57(61,62)63)54-64-47(36-13-5-3-6-14-36)33-48(65-54)37-15-7-4-8-16-37/h3-33H,1-2H3
InChIKeyCJBXNYATBHGAEK-UHFFFAOYSA-N
MW877.93 g/mol
LogP16.25
Rot. Bonds6

About 5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole

5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole (PubChem CID 155447066) has the molecular formula C57H37F6N3 and a molecular weight of 877.93 g/mol. Its IUPAC name is 5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole.

Molecular Properties

Compound Name5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole
PubChem CID155447066
Molecular FormulaC57H37F6N3
Molecular Weight877.93 g/mol
Exact Mass877.29
IUPAC Name5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole
SMILESCC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1c(-c2ccc(C(F)(F)F)cc2)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C57H37F6N3/c1-55(2)46-19-11-9-17-41(46)42-29-30-50-51(52(42)55)43-18-10-12-20-49(43)66(50)53-44(34-21-25-39(26-22-34)56(58,59)60)31-38(32-45(53)35-23-27-40(28-24-35)57(61,62)63)54-64-47(36-13-5-3-6-14-36)33-48(65-54)37-15-7-4-8-16-37/h3-33H,1-2H3
InChIKeyCJBXNYATBHGAEK-UHFFFAOYSA-N
XLogP16.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.93
LogP ≤ 516.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole
CID 158577598
5-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole
CID 158364365
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole
CID 155447368
12,12-dimethyl-5-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]indeno[1,2-c]carbazole
CID 169014734
5-[2-[4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole
CID 138712666
5-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole
CID 160969457
5-(4,6-diphenylpyrimidin-2-yl)-12,12-dimethylindeno[1,2-c]carbazole
CID 66805080
5-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2,6-bis(2-carbazol-9-ylphenyl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole
CID 159351884
9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylcarbazole
CID 155446598
5-[3-[2,6-bis[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole
CID 126630735
4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile
CID 155656764
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole?
The IUPAC name of 5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole (CID 155447066) is 5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole.
What is the SMILES notation for 5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole?
The canonical SMILES for 5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole is CC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-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 5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole?
The InChIKey is CJBXNYATBHGAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37F6N3/c1-55(2)46-19-11-9-17-41(46)42-29-30-50-51(52(42)55)43-18-10-12-20-49(43)66(50)53-44(34-21-25-39(26-22-34)56(58,59)60)31-38(32-45(53)35-23-27-40(28-24-35)57(61,62)63)54-64-47(36-13-5-3-6-14-36)33-48(65-54)37-15-7-4-8-16-37/h3-33H,1-2H3.
What are the key properties of 5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole?
5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole has a molecular weight of 877.93 g/mol, XLogP of 16.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole is sourced from PubChem (CID 155447066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).