4-[3-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]isoquinoline

C54H36N4 — CID 144775685

About 4-[3-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]isoquinoline

4-[3-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]isoquinoline (PubChem CID 144775685) has the molecular formula C54H36N4 and a molecular weight of 740.91 g/mol. Its IUPAC name is 4-[3-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]isoquinoline.

Molecular Properties

• Compound Name: 4-[3-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]isoquinoline
• PubChem CID: 144775685
• Molecular Formula: C54H36N4
• Molecular Weight: 740.91 g/mol
• Exact Mass: 740.29
• IUPAC Name: 4-[3-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]isoquinoline
• SMILES: C=Cc1c(C=C)c2cccc(-c3cc(-c4cccc(-c5cncc6ccccc56)c4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2c2ccccc12
• InChI: InChI=1S/C54H36N4/c1-3-43-44(4-2)48-28-16-27-46(51(48)49-26-14-13-25-47(43)49)41-30-40(37-22-15-23-38(29-37)50-34-55-33-39-21-11-12-24-45(39)50)31-42(32-41)54-57-52(35-17-7-5-8-18-35)56-53(58-54)36-19-9-6-10-20-36/h3-34H,1-2H2
• InChIKey: WFMZLTPJHVBELD-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.91
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]isoquinoline?

The IUPAC name of 4-[3-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]isoquinoline (CID 144775685) is 4-[3-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]isoquinoline.

What is the SMILES notation for 4-[3-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]isoquinoline?

The canonical SMILES for 4-[3-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]isoquinoline is C=Cc1c(C=C)c2cccc(-c3cc(-c4cccc(-c5cncc6ccccc56)c4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2c2ccccc12.

What is the InChIKey of 4-[3-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]isoquinoline?

The InChIKey is WFMZLTPJHVBELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N4/c1-3-43-44(4-2)48-28-16-27-46(51(48)49-26-14-13-25-47(43)49)41-30-40(37-22-15-23-38(29-37)50-34-55-33-39-21-11-12-24-45(39)50)31-42(32-41)54-57-52(35-17-7-5-8-18-35)56-53(58-54)36-19-9-6-10-20-36/h3-34H,1-2H2.

What are the key properties of 4-[3-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]isoquinoline?

4-[3-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]isoquinoline has a molecular weight of 740.91 g/mol, XLogP of 14.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]isoquinoline is sourced from PubChem (CID 144775685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).