2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[(5E)-7-methyl-6-methylidene-8-[(Z)-prop-1-enyl]-5-prop-2-enylidenenaphthalen-2-yl]-6-phenyl-1,3,5-triazine

C33H29N3 — CID 156706363

About 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[(5E)-7-methyl-6-methylidene-8-[(Z)-prop-1-enyl]-5-prop-2-enylidenenaphthalen-2-yl]-6-phenyl-1,3,5-triazine

2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[(5E)-7-methyl-6-methylidene-8-[(Z)-prop-1-enyl]-5-prop-2-enylidenenaphthalen-2-yl]-6-phenyl-1,3,5-triazine (PubChem CID 156706363) has the molecular formula C33H29N3 and a molecular weight of 467.62 g/mol. Its IUPAC name is 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[(5E)-7-methyl-6-methylidene-8-[(Z)-prop-1-enyl]-5-prop-2-enylidenenaphthalen-2-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[(5E)-7-methyl-6-methylidene-8-[(Z)-prop-1-enyl]-5-prop-2-enylidenenaphthalen-2-yl]-6-phenyl-1,3,5-triazine
• PubChem CID: 156706363
• Molecular Formula: C33H29N3
• Molecular Weight: 467.62 g/mol
• Exact Mass: 467.24
• IUPAC Name: 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[(5E)-7-methyl-6-methylidene-8-[(Z)-prop-1-enyl]-5-prop-2-enylidenenaphthalen-2-yl]-6-phenyl-1,3,5-triazine
• SMILES: C=C/C=c1\c(=C)c(C)c(/C=C\C)c2cc(-c3nc(/C(C=C)=C/C=C)nc(-c4ccccc4)n3)ccc12
• InChI: InChI=1S/C33H29N3/c1-7-14-24(10-4)31-34-32(25-17-12-11-13-18-25)36-33(35-31)26-19-20-29-27(15-8-2)22(5)23(6)28(16-9-3)30(29)21-26/h7-21H,1-2,4-5H2,3,6H3/b16-9-,24-14+,27-15+
• InChIKey: AKOOHULPWZSSAD-BVKPCCONSA-N
• XLogP: 6.83
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.62
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[(5E)-7-methyl-6-methylidene-8-[(Z)-prop-1-enyl]-5-prop-2-enylidenenaphthalen-2-yl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[(5E)-7-methyl-6-methylidene-8-[(Z)-prop-1-enyl]-5-prop-2-enylidenenaphthalen-2-yl]-6-phenyl-1,3,5-triazine (CID 156706363) is 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[(5E)-7-methyl-6-methylidene-8-[(Z)-prop-1-enyl]-5-prop-2-enylidenenaphthalen-2-yl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[(5E)-7-methyl-6-methylidene-8-[(Z)-prop-1-enyl]-5-prop-2-enylidenenaphthalen-2-yl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[(5E)-7-methyl-6-methylidene-8-[(Z)-prop-1-enyl]-5-prop-2-enylidenenaphthalen-2-yl]-6-phenyl-1,3,5-triazine is C=C/C=c1\c(=C)c(C)c(/C=C\C)c2cc(-c3nc(/C(C=C)=C/C=C)nc(-c4ccccc4)n3)ccc12.

What is the InChIKey of 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[(5E)-7-methyl-6-methylidene-8-[(Z)-prop-1-enyl]-5-prop-2-enylidenenaphthalen-2-yl]-6-phenyl-1,3,5-triazine?

The InChIKey is AKOOHULPWZSSAD-BVKPCCONSA-N. The full InChI is InChI=1S/C33H29N3/c1-7-14-24(10-4)31-34-32(25-17-12-11-13-18-25)36-33(35-31)26-19-20-29-27(15-8-2)22(5)23(6)28(16-9-3)30(29)21-26/h7-21H,1-2,4-5H2,3,6H3/b16-9-,24-14+,27-15+.

What are the key properties of 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[(5E)-7-methyl-6-methylidene-8-[(Z)-prop-1-enyl]-5-prop-2-enylidenenaphthalen-2-yl]-6-phenyl-1,3,5-triazine?

2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[(5E)-7-methyl-6-methylidene-8-[(Z)-prop-1-enyl]-5-prop-2-enylidenenaphthalen-2-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 467.62 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[(5E)-7-methyl-6-methylidene-8-[(Z)-prop-1-enyl]-5-prop-2-enylidenenaphthalen-2-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 156706363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).