4,6-bis[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-[2,4,6-tris(trifluoromethyl)phenyl]pyrimidine

C39H29F9N2 — CID 121291894

IUPAC4,6-bis[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-[2,4,6-tris(trifluoromethyl)phenyl]pyrimidine
SMILESC=C/C=C(\C=C/C)c1ccc(-c2cc(-c3ccc(C(/C=C\C)=C/C=C)cc3)nc(-c3c(C(F)(F)F)cc(C(F)(F)F)cc3C(F)(F)F)n2)cc1
InChIInChI=1S/C39H29F9N2/c1-5-9-24(10-6-2)26-13-17-28(18-14-26)33-23-34(29-19-15-27(16-20-29)25(11-7-3)12-8-4)50-36(49-33)35-31(38(43,44)45)21-30(37(40,41)42)22-32(35)39(46,47)48/h5-23H,1,3H2,2,4H3/b10-6-,12-8-,24-9+,25-11+
InChIKeyHQHHJJCXJDFXHS-XJYCGBTOSA-N
MW696.66 g/mol
LogP12.82
Rot. Bonds9

About 4,6-bis[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-[2,4,6-tris(trifluoromethyl)phenyl]pyrimidine

4,6-bis[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-[2,4,6-tris(trifluoromethyl)phenyl]pyrimidine (PubChem CID 121291894) has the molecular formula C39H29F9N2 and a molecular weight of 696.66 g/mol. Its IUPAC name is 4,6-bis[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-[2,4,6-tris(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4,6-bis[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-[2,4,6-tris(trifluoromethyl)phenyl]pyrimidine
PubChem CID121291894
Molecular FormulaC39H29F9N2
Molecular Weight696.66 g/mol
Exact Mass696.22
IUPAC Name4,6-bis[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-[2,4,6-tris(trifluoromethyl)phenyl]pyrimidine
SMILESC=C/C=C(\C=C/C)c1ccc(-c2cc(-c3ccc(C(/C=C\C)=C/C=C)cc3)nc(-c3c(C(F)(F)F)cc(C(F)(F)F)cc3C(F)(F)F)n2)cc1
InChIInChI=1S/C39H29F9N2/c1-5-9-24(10-6-2)26-13-17-28(18-14-26)33-23-34(29-19-15-27(16-20-29)25(11-7-3)12-8-4)50-36(49-33)35-31(38(43,44)45)21-30(37(40,41)42)22-32(35)39(46,47)48/h5-23H,1,3H2,2,4H3/b10-6-,12-8-,24-9+,25-11+
InChIKeyHQHHJJCXJDFXHS-XJYCGBTOSA-N
XLogP12.82
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.66
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,6-bis[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-[2,4,6-tris(trifluoromethyl)phenyl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-[2,4,6-tris(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 4,6-bis[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-[2,4,6-tris(trifluoromethyl)phenyl]pyrimidine (CID 121291894) is 4,6-bis[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-[2,4,6-tris(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 4,6-bis[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-[2,4,6-tris(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 4,6-bis[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-[2,4,6-tris(trifluoromethyl)phenyl]pyrimidine is C=C/C=C(\C=C/C)c1ccc(-c2cc(-c3ccc(C(/C=C\C)=C/C=C)cc3)nc(-c3c(C(F)(F)F)cc(C(F)(F)F)cc3C(F)(F)F)n2)cc1.
What is the InChIKey of 4,6-bis[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-[2,4,6-tris(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is HQHHJJCXJDFXHS-XJYCGBTOSA-N. The full InChI is InChI=1S/C39H29F9N2/c1-5-9-24(10-6-2)26-13-17-28(18-14-26)33-23-34(29-19-15-27(16-20-29)25(11-7-3)12-8-4)50-36(49-33)35-31(38(43,44)45)21-30(37(40,41)42)22-32(35)39(46,47)48/h5-23H,1,3H2,2,4H3/b10-6-,12-8-,24-9+,25-11+.
What are the key properties of 4,6-bis[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-[2,4,6-tris(trifluoromethyl)phenyl]pyrimidine?
4,6-bis[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-[2,4,6-tris(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 696.66 g/mol, XLogP of 12.82, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-[2,4,6-tris(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 121291894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).