9-[4-(3,6-dimethylcarbazol-9-yl)-2,6-bis(4-fluorophenyl)-3,5-bis(trifluoromethyl)phenyl]-3,6-dimethylcarbazole

C48H32F8N2 — CID 163637475

IUPAC9-[4-(3,6-dimethylcarbazol-9-yl)-2,6-bis(4-fluorophenyl)-3,5-bis(trifluoromethyl)phenyl]-3,6-dimethylcarbazole
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2ccc(F)cc2)c(C(F)(F)F)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(C(F)(F)F)c1-c1ccc(F)cc1
InChIInChI=1S/C48H32F8N2/c1-25-5-17-37-33(21-25)34-22-26(2)6-18-38(34)57(37)45-41(29-9-13-31(49)14-10-29)43(47(51,52)53)46(44(48(54,55)56)42(45)30-11-15-32(50)16-12-30)58-39-19-7-27(3)23-35(39)36-24-28(4)8-20-40(36)58/h5-24H,1-4H3
InChIKeyIBKXCNRRTOMMNY-UHFFFAOYSA-N
MW788.78 g/mol
LogP14.76
Rot. Bonds4

About 9-[4-(3,6-dimethylcarbazol-9-yl)-2,6-bis(4-fluorophenyl)-3,5-bis(trifluoromethyl)phenyl]-3,6-dimethylcarbazole

9-[4-(3,6-dimethylcarbazol-9-yl)-2,6-bis(4-fluorophenyl)-3,5-bis(trifluoromethyl)phenyl]-3,6-dimethylcarbazole (PubChem CID 163637475) has the molecular formula C48H32F8N2 and a molecular weight of 788.78 g/mol. Its IUPAC name is 9-[4-(3,6-dimethylcarbazol-9-yl)-2,6-bis(4-fluorophenyl)-3,5-bis(trifluoromethyl)phenyl]-3,6-dimethylcarbazole.

Molecular Properties

Compound Name9-[4-(3,6-dimethylcarbazol-9-yl)-2,6-bis(4-fluorophenyl)-3,5-bis(trifluoromethyl)phenyl]-3,6-dimethylcarbazole
PubChem CID163637475
Molecular FormulaC48H32F8N2
Molecular Weight788.78 g/mol
Exact Mass788.24
IUPAC Name9-[4-(3,6-dimethylcarbazol-9-yl)-2,6-bis(4-fluorophenyl)-3,5-bis(trifluoromethyl)phenyl]-3,6-dimethylcarbazole
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2ccc(F)cc2)c(C(F)(F)F)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(C(F)(F)F)c1-c1ccc(F)cc1
InChIInChI=1S/C48H32F8N2/c1-25-5-17-37-33(21-25)34-22-26(2)6-18-38(34)57(37)45-41(29-9-13-31(49)14-10-29)43(47(51,52)53)46(44(48(54,55)56)42(45)30-11-15-32(50)16-12-30)58-39-19-7-27(3)23-35(39)36-24-28(4)8-20-40(36)58/h5-24H,1-4H3
InChIKeyIBKXCNRRTOMMNY-UHFFFAOYSA-N
XLogP14.76
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.78
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-[3-(3,6-dimethylcarbazol-9-yl)-2,5-bis(trifluoromethyl)-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole
CID 163544817
9-[3-fluoro-2-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole
CID 122431595
9-[3,5-di(carbazol-9-yl)-2-(4-methylphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 135130807
3,6-dimethyl-9-[2,4,5-tris(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,6-dimethyl-4-pyridinyl)phenyl]carbazole
CID 151121692
3,6-diphenyl-9-[2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-bis(trifluoromethyl)phenyl]carbazole
CID 118615020
3-(3,6-dimethylcarbazol-9-yl)-22-fluoro-5-[3-(4-fluorophenyl)phenyl]-12-methyl-8-azaheptacyclo[24.3.1.115,19.02,7.08,16.09,14.020,25]hentriaconta-1(29),2(7),3,5,9(14),10,12,15,17,19(31),20(25),21,23,26(30),27-pentadecaene-4,6-dicarbonitrile
CID 163831396
3,6-bis[6-methyl-9-(4-methylphenyl)carbazol-3-yl]-9-(4-methylphenyl)carbazole
CID 59412028
3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-bis(3-fluorocarbazol-9-yl)-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile
CID 146631538
5-tert-butyl-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 139550443
2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139441530
4-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 160559431
1,3-difluoro-5-(4-methylphenyl)-2-(trifluoromethyl)benzene
CID 21026844

Frequently Asked Questions

What is the IUPAC name of 9-[4-(3,6-dimethylcarbazol-9-yl)-2,6-bis(4-fluorophenyl)-3,5-bis(trifluoromethyl)phenyl]-3,6-dimethylcarbazole?
The IUPAC name of 9-[4-(3,6-dimethylcarbazol-9-yl)-2,6-bis(4-fluorophenyl)-3,5-bis(trifluoromethyl)phenyl]-3,6-dimethylcarbazole (CID 163637475) is 9-[4-(3,6-dimethylcarbazol-9-yl)-2,6-bis(4-fluorophenyl)-3,5-bis(trifluoromethyl)phenyl]-3,6-dimethylcarbazole.
What is the SMILES notation for 9-[4-(3,6-dimethylcarbazol-9-yl)-2,6-bis(4-fluorophenyl)-3,5-bis(trifluoromethyl)phenyl]-3,6-dimethylcarbazole?
The canonical SMILES for 9-[4-(3,6-dimethylcarbazol-9-yl)-2,6-bis(4-fluorophenyl)-3,5-bis(trifluoromethyl)phenyl]-3,6-dimethylcarbazole is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2ccc(F)cc2)c(C(F)(F)F)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(C(F)(F)F)c1-c1ccc(F)cc1.
What is the InChIKey of 9-[4-(3,6-dimethylcarbazol-9-yl)-2,6-bis(4-fluorophenyl)-3,5-bis(trifluoromethyl)phenyl]-3,6-dimethylcarbazole?
The InChIKey is IBKXCNRRTOMMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32F8N2/c1-25-5-17-37-33(21-25)34-22-26(2)6-18-38(34)57(37)45-41(29-9-13-31(49)14-10-29)43(47(51,52)53)46(44(48(54,55)56)42(45)30-11-15-32(50)16-12-30)58-39-19-7-27(3)23-35(39)36-24-28(4)8-20-40(36)58/h5-24H,1-4H3.
What are the key properties of 9-[4-(3,6-dimethylcarbazol-9-yl)-2,6-bis(4-fluorophenyl)-3,5-bis(trifluoromethyl)phenyl]-3,6-dimethylcarbazole?
9-[4-(3,6-dimethylcarbazol-9-yl)-2,6-bis(4-fluorophenyl)-3,5-bis(trifluoromethyl)phenyl]-3,6-dimethylcarbazole has a molecular weight of 788.78 g/mol, XLogP of 14.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3,6-dimethylcarbazol-9-yl)-2,6-bis(4-fluorophenyl)-3,5-bis(trifluoromethyl)phenyl]-3,6-dimethylcarbazole is sourced from PubChem (CID 163637475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).