5-[2-[2,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile

C41H23F12N3 — CID 138565979

About 5-[2-[2,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile

5-[2-[2,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile (PubChem CID 138565979) has the molecular formula C41H23F12N3 and a molecular weight of 785.63 g/mol. Its IUPAC name is 5-[2-[2,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile.

Molecular Properties

• Compound Name: 5-[2-[2,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile
• PubChem CID: 138565979
• Molecular Formula: C41H23F12N3
• Molecular Weight: 785.63 g/mol
• Exact Mass: 785.17
• IUPAC Name: 5-[2-[2,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile
• SMILES: Cc1cc(-c2ccncc2)c(C#N)cc1-n1c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)ccc2c2ccc(C3CC=C(C(F)(F)F)C=C3C(F)(F)F)cc21
• InChI: InChI=1S/C41H23F12N3/c1-21-14-32(22-10-12-55-13-11-22)25(20-54)17-35(21)56-36-15-23(28-8-4-26(38(42,43)44)18-33(28)40(48,49)50)2-6-30(36)31-7-3-24(16-37(31)56)29-9-5-27(39(45,46)47)19-34(29)41(51,52)53/h2-8,10-19,29H,9H2,1H3
• InChIKey: NZRBIPNDTFEKRL-UHFFFAOYSA-N
• XLogP: 13.20
• TPSA: 41.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.63
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile?

The IUPAC name of 5-[2-[2,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile (CID 138565979) is 5-[2-[2,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile.

What is the SMILES notation for 5-[2-[2,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile?

The canonical SMILES for 5-[2-[2,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile is Cc1cc(-c2ccncc2)c(C#N)cc1-n1c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)ccc2c2ccc(C3CC=C(C(F)(F)F)C=C3C(F)(F)F)cc21.

What is the InChIKey of 5-[2-[2,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile?

The InChIKey is NZRBIPNDTFEKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23F12N3/c1-21-14-32(22-10-12-55-13-11-22)25(20-54)17-35(21)56-36-15-23(28-8-4-26(38(42,43)44)18-33(28)40(48,49)50)2-6-30(36)31-7-3-24(16-37(31)56)29-9-5-27(39(45,46)47)19-34(29)41(51,52)53/h2-8,10-19,29H,9H2,1H3.

What are the key properties of 5-[2-[2,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile?

5-[2-[2,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile has a molecular weight of 785.63 g/mol, XLogP of 13.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 138565979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).