4-[4-[(3E,5E)-2,6-diphenylhepta-1,3,5-trien-4-yl]phenyl]-2-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6,8-bis(3-phenylphenyl)quinazoline

C80H57N3 — CID 146332251

About 4-[4-[(3E,5E)-2,6-diphenylhepta-1,3,5-trien-4-yl]phenyl]-2-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6,8-bis(3-phenylphenyl)quinazoline

4-[4-[(3E,5E)-2,6-diphenylhepta-1,3,5-trien-4-yl]phenyl]-2-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6,8-bis(3-phenylphenyl)quinazoline (PubChem CID 146332251) has the molecular formula C80H57N3 and a molecular weight of 1060.36 g/mol. Its IUPAC name is 4-[4-[(3E,5E)-2,6-diphenylhepta-1,3,5-trien-4-yl]phenyl]-2-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6,8-bis(3-phenylphenyl)quinazoline.

Molecular Properties

• Compound Name: 4-[4-[(3E,5E)-2,6-diphenylhepta-1,3,5-trien-4-yl]phenyl]-2-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6,8-bis(3-phenylphenyl)quinazoline
• PubChem CID: 146332251
• Molecular Formula: C80H57N3
• Molecular Weight: 1060.36 g/mol
• Exact Mass: 1059.46
• IUPAC Name: 4-[4-[(3E,5E)-2,6-diphenylhepta-1,3,5-trien-4-yl]phenyl]-2-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6,8-bis(3-phenylphenyl)quinazoline
• SMILES: C=C(/C=C(\C=C(/C)c1ccccc1)c1ccc(-c2nc(-c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)nc3c(-c4cccc(-c5ccccc5)c4)cc(-c4cccc(-c5ccccc5)c4)cc23)cc1)c1ccccc1
• InChI: InChI=1S/C80H57N3/c1-55(57-23-9-3-10-24-57)47-71(48-56(2)58-25-11-4-12-26-58)62-39-43-65(44-40-62)78-75-52-72(69-37-21-35-67(49-69)59-27-13-5-14-28-59)51-74(70-38-22-36-68(50-70)60-29-15-6-16-30-60)79(75)83-80(82-78)66-45-41-64(42-46-66)77-54-73(61-31-17-7-18-32-61)53-76(81-77)63-33-19-8-20-34-63/h3-54H,1H2,2H3/b56-48+,71-47+
• InChIKey: AHOKBYRYLCKNON-BQHFXRGGSA-N
• XLogP: 21.23
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1060.36
LogP ≤ 5	21.23
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 4-[4-[(3E,5E)-2,6-diphenylhepta-1,3,5-trien-4-yl]phenyl]-2-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6,8-bis(3-phenylphenyl)quinazoline?

The IUPAC name of 4-[4-[(3E,5E)-2,6-diphenylhepta-1,3,5-trien-4-yl]phenyl]-2-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6,8-bis(3-phenylphenyl)quinazoline (CID 146332251) is 4-[4-[(3E,5E)-2,6-diphenylhepta-1,3,5-trien-4-yl]phenyl]-2-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6,8-bis(3-phenylphenyl)quinazoline.

What is the SMILES notation for 4-[4-[(3E,5E)-2,6-diphenylhepta-1,3,5-trien-4-yl]phenyl]-2-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6,8-bis(3-phenylphenyl)quinazoline?

The canonical SMILES for 4-[4-[(3E,5E)-2,6-diphenylhepta-1,3,5-trien-4-yl]phenyl]-2-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6,8-bis(3-phenylphenyl)quinazoline is C=C(/C=C(\C=C(/C)c1ccccc1)c1ccc(-c2nc(-c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)nc3c(-c4cccc(-c5ccccc5)c4)cc(-c4cccc(-c5ccccc5)c4)cc23)cc1)c1ccccc1.

What is the InChIKey of 4-[4-[(3E,5E)-2,6-diphenylhepta-1,3,5-trien-4-yl]phenyl]-2-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6,8-bis(3-phenylphenyl)quinazoline?

The InChIKey is AHOKBYRYLCKNON-BQHFXRGGSA-N. The full InChI is InChI=1S/C80H57N3/c1-55(57-23-9-3-10-24-57)47-71(48-56(2)58-25-11-4-12-26-58)62-39-43-65(44-40-62)78-75-52-72(69-37-21-35-67(49-69)59-27-13-5-14-28-59)51-74(70-38-22-36-68(50-70)60-29-15-6-16-30-60)79(75)83-80(82-78)66-45-41-64(42-46-66)77-54-73(61-31-17-7-18-32-61)53-76(81-77)63-33-19-8-20-34-63/h3-54H,1H2,2H3/b56-48+,71-47+.

What are the key properties of 4-[4-[(3E,5E)-2,6-diphenylhepta-1,3,5-trien-4-yl]phenyl]-2-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6,8-bis(3-phenylphenyl)quinazoline?

4-[4-[(3E,5E)-2,6-diphenylhepta-1,3,5-trien-4-yl]phenyl]-2-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6,8-bis(3-phenylphenyl)quinazoline has a molecular weight of 1060.36 g/mol, XLogP of 21.23, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(3E,5E)-2,6-diphenylhepta-1,3,5-trien-4-yl]phenyl]-2-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6,8-bis(3-phenylphenyl)quinazoline is sourced from PubChem (CID 146332251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).