9-[4-[3,5-di(carbazol-9-yl)phenyl]-2,5-dimethylphenyl]-3-(trifluoromethyl)carbazole

C51H34F3N3 — CID 58960686

IUPAC9-[4-[3,5-di(carbazol-9-yl)phenyl]-2,5-dimethylphenyl]-3-(trifluoromethyl)carbazole
SMILESCc1cc(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(C)cc1-c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C51H34F3N3/c1-31-26-50(57-48-22-12-7-17-41(48)43-29-34(51(52,53)54)23-24-49(43)57)32(2)25-42(31)33-27-35(55-44-18-8-3-13-37(44)38-14-4-9-19-45(38)55)30-36(28-33)56-46-20-10-5-15-39(46)40-16-6-11-21-47(40)56/h3-30H,1-2H3
InChIKeyRSQSQWOKUAEWQH-UHFFFAOYSA-N
MW745.85 g/mol
LogP14.28
Rot. Bonds4

About 9-[4-[3,5-di(carbazol-9-yl)phenyl]-2,5-dimethylphenyl]-3-(trifluoromethyl)carbazole

9-[4-[3,5-di(carbazol-9-yl)phenyl]-2,5-dimethylphenyl]-3-(trifluoromethyl)carbazole (PubChem CID 58960686) has the molecular formula C51H34F3N3 and a molecular weight of 745.85 g/mol. Its IUPAC name is 9-[4-[3,5-di(carbazol-9-yl)phenyl]-2,5-dimethylphenyl]-3-(trifluoromethyl)carbazole.

Molecular Properties

Compound Name9-[4-[3,5-di(carbazol-9-yl)phenyl]-2,5-dimethylphenyl]-3-(trifluoromethyl)carbazole
PubChem CID58960686
Molecular FormulaC51H34F3N3
Molecular Weight745.85 g/mol
Exact Mass745.27
IUPAC Name9-[4-[3,5-di(carbazol-9-yl)phenyl]-2,5-dimethylphenyl]-3-(trifluoromethyl)carbazole
SMILESCc1cc(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(C)cc1-c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C51H34F3N3/c1-31-26-50(57-48-22-12-7-17-41(48)43-29-34(51(52,53)54)23-24-49(43)57)32(2)25-42(31)33-27-35(55-44-18-8-3-13-37(44)38-14-4-9-19-45(38)55)30-36(28-33)56-46-20-10-5-15-39(46)40-16-6-11-21-47(40)56/h3-30H,1-2H3
InChIKeyRSQSQWOKUAEWQH-UHFFFAOYSA-N
XLogP14.28
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.85
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[3,5-di(carbazol-9-yl)phenyl]-2,5-dimethylphenyl]-3-(trifluoromethyl)carbazole?
The IUPAC name of 9-[4-[3,5-di(carbazol-9-yl)phenyl]-2,5-dimethylphenyl]-3-(trifluoromethyl)carbazole (CID 58960686) is 9-[4-[3,5-di(carbazol-9-yl)phenyl]-2,5-dimethylphenyl]-3-(trifluoromethyl)carbazole.
What is the SMILES notation for 9-[4-[3,5-di(carbazol-9-yl)phenyl]-2,5-dimethylphenyl]-3-(trifluoromethyl)carbazole?
The canonical SMILES for 9-[4-[3,5-di(carbazol-9-yl)phenyl]-2,5-dimethylphenyl]-3-(trifluoromethyl)carbazole is Cc1cc(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(C)cc1-c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 9-[4-[3,5-di(carbazol-9-yl)phenyl]-2,5-dimethylphenyl]-3-(trifluoromethyl)carbazole?
The InChIKey is RSQSQWOKUAEWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34F3N3/c1-31-26-50(57-48-22-12-7-17-41(48)43-29-34(51(52,53)54)23-24-49(43)57)32(2)25-42(31)33-27-35(55-44-18-8-3-13-37(44)38-14-4-9-19-45(38)55)30-36(28-33)56-46-20-10-5-15-39(46)40-16-6-11-21-47(40)56/h3-30H,1-2H3.
What are the key properties of 9-[4-[3,5-di(carbazol-9-yl)phenyl]-2,5-dimethylphenyl]-3-(trifluoromethyl)carbazole?
9-[4-[3,5-di(carbazol-9-yl)phenyl]-2,5-dimethylphenyl]-3-(trifluoromethyl)carbazole has a molecular weight of 745.85 g/mol, XLogP of 14.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[3,5-di(carbazol-9-yl)phenyl]-2,5-dimethylphenyl]-3-(trifluoromethyl)carbazole is sourced from PubChem (CID 58960686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).