2-[4-(4-chlorophenyl)phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine

C27H20ClN3 — CID 135264971

IUPAC2-[4-(4-chlorophenyl)phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
SMILESC=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2ccc(-c3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C27H20ClN3/c1-3-8-19(4-2)25-29-26(22-9-6-5-7-10-22)31-27(30-25)23-13-11-20(12-14-23)21-15-17-24(28)18-16-21/h3-18H,1-2H2/b19-8+
InChIKeyOEXNQBMBJXSQIA-UFWORHAWSA-N
MW421.93 g/mol
LogP7.28
Rot. Bonds6

About 2-[4-(4-chlorophenyl)phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine

2-[4-(4-chlorophenyl)phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine (PubChem CID 135264971) has the molecular formula C27H20ClN3 and a molecular weight of 421.93 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
PubChem CID135264971
Molecular FormulaC27H20ClN3
Molecular Weight421.93 g/mol
Exact Mass421.13
IUPAC Name2-[4-(4-chlorophenyl)phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
SMILESC=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2ccc(-c3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C27H20ClN3/c1-3-8-19(4-2)25-29-26(22-9-6-5-7-10-22)31-27(30-25)23-13-11-20(12-14-23)21-15-17-24(28)18-16-21/h3-18H,1-2H2/b19-8+
InChIKeyOEXNQBMBJXSQIA-UFWORHAWSA-N
XLogP7.28
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.93
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
CID 145390977
2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 134447786
2-chloro-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 145137803
2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6-phenyl-1,3,5-triazine
CID 134185256
[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phosphonic acid
CID 142351616
2-fluoro-5-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile
CID 144713890
4-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-3-methylisoquinoline
CID 144734375
2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[3-(6-methyl-3-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine
CID 144734447
6-[4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-methylquinoline
CID 144734250
3-[4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-methylquinoline
CID 144734308
2-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
CID 145217979
4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylisoquinoline
CID 144734563

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[4-(4-chlorophenyl)phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine (CID 135264971) is 2-[4-(4-chlorophenyl)phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(4-chlorophenyl)phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-(4-chlorophenyl)phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine is C=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2ccc(-c3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of 2-[4-(4-chlorophenyl)phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine?
The InChIKey is OEXNQBMBJXSQIA-UFWORHAWSA-N. The full InChI is InChI=1S/C27H20ClN3/c1-3-8-19(4-2)25-29-26(22-9-6-5-7-10-22)31-27(30-25)23-13-11-20(12-14-23)21-15-17-24(28)18-16-21/h3-18H,1-2H2/b19-8+.
What are the key properties of 2-[4-(4-chlorophenyl)phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine?
2-[4-(4-chlorophenyl)phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 421.93 g/mol, XLogP of 7.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 135264971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).