2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenyl-6-[3-[4-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,3,5-triazine

C58H45N3 — CID 145174411

About 2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenyl-6-[3-[4-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,3,5-triazine

2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenyl-6-[3-[4-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,3,5-triazine (PubChem CID 145174411) has the molecular formula C58H45N3 and a molecular weight of 784.02 g/mol. Its IUPAC name is 2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenyl-6-[3-[4-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenyl-6-[3-[4-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,3,5-triazine
• PubChem CID: 145174411
• Molecular Formula: C58H45N3
• Molecular Weight: 784.02 g/mol
• Exact Mass: 783.36
• IUPAC Name: 2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenyl-6-[3-[4-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,3,5-triazine
• SMILES: C/C=C(\C=C/CC)c1nc(-c2ccccc2)nc(-c2cccc(-c3ccc(-c4cc(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4-c4ccccc4)cc3)c2)n1
• InChI: InChI=1S/C58H45N3/c1-3-5-22-41(4-2)56-59-57(48-31-19-10-20-32-48)61-58(60-56)50-34-21-33-49(39-50)42-35-37-44(38-36-42)52-40-51(43-23-11-6-12-24-43)53(45-25-13-7-14-26-45)55(47-29-17-9-18-30-47)54(52)46-27-15-8-16-28-46/h4-40H,3H2,1-2H3/b22-5-,41-4+
• InChIKey: XROLOBWAICLXMD-ZMPFFYAWSA-N
• XLogP: 15.58
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.02
LogP ≤ 5	15.58
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-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenyl-6-[3-[4-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,3,5-triazine?

The IUPAC name of 2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenyl-6-[3-[4-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,3,5-triazine (CID 145174411) is 2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenyl-6-[3-[4-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenyl-6-[3-[4-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenyl-6-[3-[4-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,3,5-triazine is C/C=C(\C=C/CC)c1nc(-c2ccccc2)nc(-c2cccc(-c3ccc(-c4cc(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4-c4ccccc4)cc3)c2)n1.

What is the InChIKey of 2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenyl-6-[3-[4-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,3,5-triazine?

The InChIKey is XROLOBWAICLXMD-ZMPFFYAWSA-N. The full InChI is InChI=1S/C58H45N3/c1-3-5-22-41(4-2)56-59-57(48-31-19-10-20-32-48)61-58(60-56)50-34-21-33-49(39-50)42-35-37-44(38-36-42)52-40-51(43-23-11-6-12-24-43)53(45-25-13-7-14-26-45)55(47-29-17-9-18-30-47)54(52)46-27-15-8-16-28-46/h4-40H,3H2,1-2H3/b22-5-,41-4+.

What are the key properties of 2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenyl-6-[3-[4-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,3,5-triazine?

2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenyl-6-[3-[4-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,3,5-triazine has a molecular weight of 784.02 g/mol, XLogP of 15.58, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenyl-6-[3-[4-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 145174411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).