6-[3-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3-phenanthren-9-ylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]quinoline

C56H40N4 — CID 144989867

About 6-[3-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3-phenanthren-9-ylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]quinoline

6-[3-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3-phenanthren-9-ylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]quinoline (PubChem CID 144989867) has the molecular formula C56H40N4 and a molecular weight of 768.96 g/mol. Its IUPAC name is 6-[3-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3-phenanthren-9-ylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]quinoline.

Molecular Properties

• Compound Name: 6-[3-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3-phenanthren-9-ylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]quinoline
• PubChem CID: 144989867
• Molecular Formula: C56H40N4
• Molecular Weight: 768.96 g/mol
• Exact Mass: 768.33
• IUPAC Name: 6-[3-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3-phenanthren-9-ylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]quinoline
• SMILES: C=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2cc(-c3cccc(-c4ccc5ncccc5c4)c3)cc(C3C=C(c4cc5ccccc5c5ccccc45)C=CC3)c2)n1
• InChI: InChI=1S/C56H40N4/c1-3-15-37(4-2)54-58-55(38-16-6-5-7-17-38)60-56(59-54)48-34-46(40-20-12-19-39(30-40)42-27-28-53-45(32-42)23-14-29-57-53)33-47(35-48)41-21-13-22-43(31-41)52-36-44-18-8-9-24-49(44)50-25-10-11-26-51(50)52/h3-20,22-36,41H,1-2,21H2/b37-15+
• InChIKey: CZSFYANYAYCFRK-NOPDUFPGSA-N
• XLogP: 14.28
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.96
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3-phenanthren-9-ylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]quinoline?

The IUPAC name of 6-[3-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3-phenanthren-9-ylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]quinoline (CID 144989867) is 6-[3-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3-phenanthren-9-ylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]quinoline.

What is the SMILES notation for 6-[3-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3-phenanthren-9-ylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]quinoline?

The canonical SMILES for 6-[3-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3-phenanthren-9-ylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]quinoline is C=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2cc(-c3cccc(-c4ccc5ncccc5c4)c3)cc(C3C=C(c4cc5ccccc5c5ccccc45)C=CC3)c2)n1.

What is the InChIKey of 6-[3-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3-phenanthren-9-ylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]quinoline?

The InChIKey is CZSFYANYAYCFRK-NOPDUFPGSA-N. The full InChI is InChI=1S/C56H40N4/c1-3-15-37(4-2)54-58-55(38-16-6-5-7-17-38)60-56(59-54)48-34-46(40-20-12-19-39(30-40)42-27-28-53-45(32-42)23-14-29-57-53)33-47(35-48)41-21-13-22-43(31-41)52-36-44-18-8-9-24-49(44)50-25-10-11-26-51(50)52/h3-20,22-36,41H,1-2,21H2/b37-15+.

What are the key properties of 6-[3-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3-phenanthren-9-ylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]quinoline?

6-[3-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3-phenanthren-9-ylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]quinoline has a molecular weight of 768.96 g/mol, XLogP of 14.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3-phenanthren-9-ylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]quinoline is sourced from PubChem (CID 144989867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).