2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]but-2-enedinitrile

C31H17F6N3O — CID 73454077

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]but-2-enedinitrile
SMILESCOc1ccc(-n2c3ccccc3c3cc(C(C#N)=C(C#N)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)cc1
InChIInChI=1S/C31H17F6N3O/c1-41-23-9-7-22(8-10-23)40-28-5-3-2-4-24(28)25-14-18(6-11-29(25)40)26(16-38)27(17-39)19-12-20(30(32,33)34)15-21(13-19)31(35,36)37/h2-15H,1H3
InChIKeyUBZGZJNDQQBIOZ-UHFFFAOYSA-N
MW561.49 g/mol
LogP8.79
Rot. Bonds4

About 2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]but-2-enedinitrile

2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]but-2-enedinitrile (PubChem CID 73454077) has the molecular formula C31H17F6N3O and a molecular weight of 561.49 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]but-2-enedinitrile.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]but-2-enedinitrile
PubChem CID73454077
Molecular FormulaC31H17F6N3O
Molecular Weight561.49 g/mol
Exact Mass561.13
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]but-2-enedinitrile
SMILESCOc1ccc(-n2c3ccccc3c3cc(C(C#N)=C(C#N)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)cc1
InChIInChI=1S/C31H17F6N3O/c1-41-23-9-7-22(8-10-23)40-28-5-3-2-4-24(28)25-14-18(6-11-29(25)40)26(16-38)27(17-39)19-12-20(30(32,33)34)15-21(13-19)31(35,36)37/h2-15H,1H3
InChIKeyUBZGZJNDQQBIOZ-UHFFFAOYSA-N
XLogP8.79
TPSA61.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.49
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]but-2-enedinitrile?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]but-2-enedinitrile (CID 73454077) is 2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]but-2-enedinitrile.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]but-2-enedinitrile?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]but-2-enedinitrile is COc1ccc(-n2c3ccccc3c3cc(C(C#N)=C(C#N)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)cc1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]but-2-enedinitrile?
The InChIKey is UBZGZJNDQQBIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17F6N3O/c1-41-23-9-7-22(8-10-23)40-28-5-3-2-4-24(28)25-14-18(6-11-29(25)40)26(16-38)27(17-39)19-12-20(30(32,33)34)15-21(13-19)31(35,36)37/h2-15H,1H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]but-2-enedinitrile?
2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]but-2-enedinitrile has a molecular weight of 561.49 g/mol, XLogP of 8.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-3-[9-(4-methoxyphenyl)carbazol-3-yl]but-2-enedinitrile is sourced from PubChem (CID 73454077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).