4-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzo[c]chromen-6-one

C34H25N3O2 — CID 155131059

About 4-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzo[c]chromen-6-one

4-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzo[c]chromen-6-one (PubChem CID 155131059) has the molecular formula C34H25N3O2 and a molecular weight of 507.59 g/mol. Its IUPAC name is 4-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzo[c]chromen-6-one.

Molecular Properties

• Compound Name: 4-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzo[c]chromen-6-one
• PubChem CID: 155131059
• Molecular Formula: C34H25N3O2
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.19
• IUPAC Name: 4-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzo[c]chromen-6-one
• SMILES: C/C=C\C(=C/C)c1nc(-c2ccccc2)nc(-c2cccc(-c3cccc4c3oc(=O)c3ccccc34)c2)n1
• InChI: InChI=1S/C34H25N3O2/c1-3-12-22(4-2)31-35-32(23-13-6-5-7-14-23)37-33(36-31)25-16-10-15-24(21-25)26-19-11-20-28-27-17-8-9-18-29(27)34(38)39-30(26)28/h3-21H,1-2H3/b12-3-,22-4+
• InChIKey: KDLNAYXXIHSHRO-KUXPOGIJSA-N
• XLogP: 8.11
• TPSA: 68.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzo[c]chromen-6-one?

The IUPAC name of 4-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzo[c]chromen-6-one (CID 155131059) is 4-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzo[c]chromen-6-one.

What is the SMILES notation for 4-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzo[c]chromen-6-one?

The canonical SMILES for 4-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzo[c]chromen-6-one is C/C=C\C(=C/C)c1nc(-c2ccccc2)nc(-c2cccc(-c3cccc4c3oc(=O)c3ccccc34)c2)n1.

What is the InChIKey of 4-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzo[c]chromen-6-one?

The InChIKey is KDLNAYXXIHSHRO-KUXPOGIJSA-N. The full InChI is InChI=1S/C34H25N3O2/c1-3-12-22(4-2)31-35-32(23-13-6-5-7-14-23)37-33(36-31)25-16-10-15-24(21-25)26-19-11-20-28-27-17-8-9-18-29(27)34(38)39-30(26)28/h3-21H,1-2H3/b12-3-,22-4+.

What are the key properties of 4-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzo[c]chromen-6-one?

4-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzo[c]chromen-6-one has a molecular weight of 507.59 g/mol, XLogP of 8.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzo[c]chromen-6-one is sourced from PubChem (CID 155131059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).