(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoethenyl]phenyl]prop-2-enenitrile

C28H12F12N2 — CID 102489986

IUPAC(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoethenyl]phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(/C=C(\C#N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H12F12N2/c29-25(30,31)21-7-17(8-22(11-21)26(32,33)34)19(13-41)5-15-1-2-16(4-3-15)6-20(14-42)18-9-23(27(35,36)37)12-24(10-18)28(38,39)40/h1-12H/b19-5+,20-6+
InChIKeyUVRFCGVXPJENHF-OGBZJDJUSA-N
MW604.39 g/mol
LogP9.89
Rot. Bonds4

About (Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoethenyl]phenyl]prop-2-enenitrile

(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoethenyl]phenyl]prop-2-enenitrile (PubChem CID 102489986) has the molecular formula C28H12F12N2 and a molecular weight of 604.39 g/mol. Its IUPAC name is (Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoethenyl]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoethenyl]phenyl]prop-2-enenitrile
PubChem CID102489986
Molecular FormulaC28H12F12N2
Molecular Weight604.39 g/mol
Exact Mass604.08
IUPAC Name(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoethenyl]phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(/C=C(\C#N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H12F12N2/c29-25(30,31)21-7-17(8-22(11-21)26(32,33)34)19(13-41)5-15-1-2-16(4-3-15)6-20(14-42)18-9-23(27(35,36)37)12-24(10-18)28(38,39)40/h1-12H/b19-5+,20-6+
InChIKeyUVRFCGVXPJENHF-OGBZJDJUSA-N
XLogP9.89
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.39
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoethenyl]phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoethenyl]phenyl]prop-2-enenitrile (CID 102489986) is (Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoethenyl]phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoethenyl]phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoethenyl]phenyl]prop-2-enenitrile is N#C/C(=C\c1ccc(/C=C(\C#N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoethenyl]phenyl]prop-2-enenitrile?
The InChIKey is UVRFCGVXPJENHF-OGBZJDJUSA-N. The full InChI is InChI=1S/C28H12F12N2/c29-25(30,31)21-7-17(8-22(11-21)26(32,33)34)19(13-41)5-15-1-2-16(4-3-15)6-20(14-42)18-9-23(27(35,36)37)12-24(10-18)28(38,39)40/h1-12H/b19-5+,20-6+.
What are the key properties of (Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoethenyl]phenyl]prop-2-enenitrile?
(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoethenyl]phenyl]prop-2-enenitrile has a molecular weight of 604.39 g/mol, XLogP of 9.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoethenyl]phenyl]prop-2-enenitrile is sourced from PubChem (CID 102489986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).