9-[4-[4,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]-3,6-dimethoxycarbazole

C28H21F6NO2 — CID 122431294

IUPAC9-[4-[4,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]-3,6-dimethoxycarbazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(C2=CC=C(C(F)(F)F)CC2C(F)(F)F)cc1
InChIInChI=1S/C28H21F6NO2/c1-36-19-8-11-25-22(14-19)23-15-20(37-2)9-12-26(23)35(25)18-6-3-16(4-7-18)21-10-5-17(27(29,30)31)13-24(21)28(32,33)34/h3-12,14-15,24H,13H2,1-2H3
InChIKeyZNJFEFUTSQILNI-UHFFFAOYSA-N
MW517.47 g/mol
LogP8.26
Rot. Bonds4

About 9-[4-[4,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]-3,6-dimethoxycarbazole

9-[4-[4,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]-3,6-dimethoxycarbazole (PubChem CID 122431294) has the molecular formula C28H21F6NO2 and a molecular weight of 517.47 g/mol. Its IUPAC name is 9-[4-[4,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]-3,6-dimethoxycarbazole.

Molecular Properties

Compound Name9-[4-[4,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]-3,6-dimethoxycarbazole
PubChem CID122431294
Molecular FormulaC28H21F6NO2
Molecular Weight517.47 g/mol
Exact Mass517.15
IUPAC Name9-[4-[4,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]-3,6-dimethoxycarbazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(C2=CC=C(C(F)(F)F)CC2C(F)(F)F)cc1
InChIInChI=1S/C28H21F6NO2/c1-36-19-8-11-25-22(14-19)23-15-20(37-2)9-12-26(23)35(25)18-6-3-16(4-7-18)21-10-5-17(27(29,30)31)13-24(21)28(32,33)34/h3-12,14-15,24H,13H2,1-2H3
InChIKeyZNJFEFUTSQILNI-UHFFFAOYSA-N
XLogP8.26
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.47
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[4,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]-3,6-dimethoxycarbazole?
The IUPAC name of 9-[4-[4,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]-3,6-dimethoxycarbazole (CID 122431294) is 9-[4-[4,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]-3,6-dimethoxycarbazole.
What is the SMILES notation for 9-[4-[4,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]-3,6-dimethoxycarbazole?
The canonical SMILES for 9-[4-[4,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]-3,6-dimethoxycarbazole is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(C2=CC=C(C(F)(F)F)CC2C(F)(F)F)cc1.
What is the InChIKey of 9-[4-[4,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]-3,6-dimethoxycarbazole?
The InChIKey is ZNJFEFUTSQILNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F6NO2/c1-36-19-8-11-25-22(14-19)23-15-20(37-2)9-12-26(23)35(25)18-6-3-16(4-7-18)21-10-5-17(27(29,30)31)13-24(21)28(32,33)34/h3-12,14-15,24H,13H2,1-2H3.
What are the key properties of 9-[4-[4,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]-3,6-dimethoxycarbazole?
9-[4-[4,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]-3,6-dimethoxycarbazole has a molecular weight of 517.47 g/mol, XLogP of 8.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]-3,6-dimethoxycarbazole is sourced from PubChem (CID 122431294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).