4-[4-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-[3-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline

C92H56N8 — CID 130271378

About 4-[4-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-[3-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline

4-[4-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-[3-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline (PubChem CID 130271378) has the molecular formula C92H56N8 and a molecular weight of 1273.52 g/mol. Its IUPAC name is 4-[4-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-[3-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline.

Molecular Properties

• Compound Name: 4-[4-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-[3-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
• PubChem CID: 130271378
• Molecular Formula: C92H56N8
• Molecular Weight: 1273.52 g/mol
• Exact Mass: 1272.46
• IUPAC Name: 4-[4-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-[3-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cnc(-c5cccc(-c6nc(-c7ccc(-c8cc9ccc%10ccccc%10c9c9ccccc89)cc7)nc(-c7cccc(-c8ccncc8)c7)n6)c5)c5ccccc45)cc3)nc(-c3ccc(-c4cc5ccc6ccccc6c5c5ccccc45)cc3)n2)cc1
• InChI: InChI=1S/C92H56N8/c1-2-18-63(19-3-1)87-95-88(64-40-32-60(33-41-64)81-54-68-46-38-58-16-4-6-24-73(58)84(68)78-29-11-8-26-75(78)81)97-89(96-87)66-44-36-62(37-45-66)83-56-94-86(80-31-13-10-28-77(80)83)70-21-15-23-72(53-70)92-99-90(98-91(100-92)71-22-14-20-67(52-71)57-48-50-93-51-49-57)65-42-34-61(35-43-65)82-55-69-47-39-59-17-5-7-25-74(59)85(69)79-30-12-9-27-76(79)82/h1-56H
• InChIKey: BNKCSHIXVLZQEE-UHFFFAOYSA-N
• XLogP: 23.26
• TPSA: 103.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1273.52
LogP ≤ 5	23.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-[3-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?

The IUPAC name of 4-[4-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-[3-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline (CID 130271378) is 4-[4-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-[3-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline.

What is the SMILES notation for 4-[4-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-[3-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?

The canonical SMILES for 4-[4-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-[3-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline is c1ccc(-c2nc(-c3ccc(-c4cnc(-c5cccc(-c6nc(-c7ccc(-c8cc9ccc%10ccccc%10c9c9ccccc89)cc7)nc(-c7cccc(-c8ccncc8)c7)n6)c5)c5ccccc45)cc3)nc(-c3ccc(-c4cc5ccc6ccccc6c5c5ccccc45)cc3)n2)cc1.

What is the InChIKey of 4-[4-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-[3-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?

The InChIKey is BNKCSHIXVLZQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H56N8/c1-2-18-63(19-3-1)87-95-88(64-40-32-60(33-41-64)81-54-68-46-38-58-16-4-6-24-73(58)84(68)78-29-11-8-26-75(78)81)97-89(96-87)66-44-36-62(37-45-66)83-56-94-86(80-31-13-10-28-77(80)83)70-21-15-23-72(53-70)92-99-90(98-91(100-92)71-22-14-20-67(52-71)57-48-50-93-51-49-57)65-42-34-61(35-43-65)82-55-69-47-39-59-17-5-7-25-74(59)85(69)79-30-12-9-27-76(79)82/h1-56H.

What are the key properties of 4-[4-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-[3-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?

4-[4-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-[3-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline has a molecular weight of 1273.52 g/mol, XLogP of 23.26, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-[3-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline is sourced from PubChem (CID 130271378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).