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

C21H16ClN3 — CID 145137803

IUPAC2-chloro-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
SMILESC=C/C=C(\C=C)c1nc(Cl)nc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C21H16ClN3/c1-3-8-15(4-2)19-23-20(25-21(22)24-19)18-13-11-17(12-14-18)16-9-6-5-7-10-16/h3-14H,1-2H2/b15-8+
InChIKeyRHAPPYGAWZJEFI-OVCLIPMQSA-N
MW345.83 g/mol
LogP5.61
Rot. Bonds5

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

2-chloro-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 145137803) has the molecular formula C21H16ClN3 and a molecular weight of 345.83 g/mol. Its IUPAC name is 2-chloro-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID145137803
Molecular FormulaC21H16ClN3
Molecular Weight345.83 g/mol
Exact Mass345.10
IUPAC Name2-chloro-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
SMILESC=C/C=C(\C=C)c1nc(Cl)nc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C21H16ClN3/c1-3-8-15(4-2)19-23-20(25-21(22)24-19)18-13-11-17(12-14-18)16-9-6-5-7-10-16/h3-14H,1-2H2/b15-8+
InChIKeyRHAPPYGAWZJEFI-OVCLIPMQSA-N
XLogP5.61
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.83
LogP ≤ 55.61
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-[4-(4-chlorophenyl)phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
CID 135264971
2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 134447786
2-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
CID 145217979
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
2-chloro-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 22476006
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-chloro-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine (CID 145137803) is 2-chloro-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine is C=C/C=C(\C=C)c1nc(Cl)nc(-c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of 2-chloro-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is RHAPPYGAWZJEFI-OVCLIPMQSA-N. The full InChI is InChI=1S/C21H16ClN3/c1-3-8-15(4-2)19-23-20(25-21(22)24-19)18-13-11-17(12-14-18)16-9-6-5-7-10-16/h3-14H,1-2H2/b15-8+.
What are the key properties of 2-chloro-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine?
2-chloro-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 345.83 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 145137803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).