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

C28H23N3 — CID 144834616

IUPAC2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-(3-methylphenyl)-6-phenyl-1,3,5-triazine
SMILESC=C/C=C(\C=C)c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(C)c3)n2)cc1
InChIInChI=1S/C28H23N3/c1-4-10-21(5-2)22-15-17-24(18-16-22)27-29-26(23-12-7-6-8-13-23)30-28(31-27)25-14-9-11-20(3)19-25/h4-19H,1-2H2,3H3/b21-10+
InChIKeyZZNHBNUARQUDER-UFFVCSGVSA-N
MW401.51 g/mol
LogP6.94
Rot. Bonds6

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

2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-(3-methylphenyl)-6-phenyl-1,3,5-triazine (PubChem CID 144834616) has the molecular formula C28H23N3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-(3-methylphenyl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-(3-methylphenyl)-6-phenyl-1,3,5-triazine
PubChem CID144834616
Molecular FormulaC28H23N3
Molecular Weight401.51 g/mol
Exact Mass401.19
IUPAC Name2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-(3-methylphenyl)-6-phenyl-1,3,5-triazine
SMILESC=C/C=C(\C=C)c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(C)c3)n2)cc1
InChIInChI=1S/C28H23N3/c1-4-10-21(5-2)22-15-17-24(18-16-22)27-29-26(23-12-7-6-8-13-23)30-28(31-27)25-14-9-11-20(3)19-25/h4-19H,1-2H2,3H3/b21-10+
InChIKeyZZNHBNUARQUDER-UFFVCSGVSA-N
XLogP6.94
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 56.94
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-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 20652059
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
CID 143258113
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-[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-[3-(3-methylphenyl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 129263613
2-(3-methylphenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine
CID 171058363
2-(4-buta-1,3-dien-2-ylphenyl)-4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine
CID 139475343
ethane;2-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-(3-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;propane
CID 145452765
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
4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylisoquinoline
CID 144734563
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-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-(3-methylphenyl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-(3-methylphenyl)-6-phenyl-1,3,5-triazine (CID 144834616) is 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-(3-methylphenyl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-(3-methylphenyl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-(3-methylphenyl)-6-phenyl-1,3,5-triazine is C=C/C=C(\C=C)c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(C)c3)n2)cc1.
What is the InChIKey of 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-(3-methylphenyl)-6-phenyl-1,3,5-triazine?
The InChIKey is ZZNHBNUARQUDER-UFFVCSGVSA-N. The full InChI is InChI=1S/C28H23N3/c1-4-10-21(5-2)22-15-17-24(18-16-22)27-29-26(23-12-7-6-8-13-23)30-28(31-27)25-14-9-11-20(3)19-25/h4-19H,1-2H2,3H3/b21-10+.
What are the key properties of 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-(3-methylphenyl)-6-phenyl-1,3,5-triazine?
2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-(3-methylphenyl)-6-phenyl-1,3,5-triazine has a molecular weight of 401.51 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-(3-methylphenyl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 144834616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).