3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9H-carbazole

C28H13F12N — CID 175519372

IUPAC3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9H-carbazole
SMILESFC(F)(F)c1cc(-c2ccc3[nH]c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc4c3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H13F12N/c29-25(30,31)17-5-15(6-18(11-17)26(32,33)34)13-1-3-23-21(9-13)22-10-14(2-4-24(22)41-23)16-7-19(27(35,36)37)12-20(8-16)28(38,39)40/h1-12,41H
InChIKeyLXOLVDOVYNTNNQ-UHFFFAOYSA-N
MW591.40 g/mol
LogP10.73
Rot. Bonds2

About 3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9H-carbazole

3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9H-carbazole (PubChem CID 175519372) has the molecular formula C28H13F12N and a molecular weight of 591.40 g/mol. Its IUPAC name is 3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9H-carbazole.

Molecular Properties

Compound Name3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9H-carbazole
PubChem CID175519372
Molecular FormulaC28H13F12N
Molecular Weight591.40 g/mol
Exact Mass591.09
IUPAC Name3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9H-carbazole
SMILESFC(F)(F)c1cc(-c2ccc3[nH]c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc4c3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H13F12N/c29-25(30,31)17-5-15(6-18(11-17)26(32,33)34)13-1-3-23-21(9-13)22-10-14(2-4-24(22)41-23)16-7-19(27(35,36)37)12-20(8-16)28(38,39)40/h1-12,41H
InChIKeyLXOLVDOVYNTNNQ-UHFFFAOYSA-N
XLogP10.73
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.40
LogP ≤ 510.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9H-carbazole?
The IUPAC name of 3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9H-carbazole (CID 175519372) is 3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9H-carbazole.
What is the SMILES notation for 3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9H-carbazole?
The canonical SMILES for 3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9H-carbazole is FC(F)(F)c1cc(-c2ccc3[nH]c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc4c3c2)cc(C(F)(F)F)c1.
What is the InChIKey of 3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9H-carbazole?
The InChIKey is LXOLVDOVYNTNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H13F12N/c29-25(30,31)17-5-15(6-18(11-17)26(32,33)34)13-1-3-23-21(9-13)22-10-14(2-4-24(22)41-23)16-7-19(27(35,36)37)12-20(8-16)28(38,39)40/h1-12,41H.
What are the key properties of 3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9H-carbazole?
3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9H-carbazole has a molecular weight of 591.40 g/mol, XLogP of 10.73, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9H-carbazole is sourced from PubChem (CID 175519372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).