5-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine

C62H40N4 — CID 147611167

About 5-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine

5-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine (PubChem CID 147611167) has the molecular formula C62H40N4 and a molecular weight of 841.03 g/mol. Its IUPAC name is 5-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine.

Molecular Properties

• Compound Name: 5-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine
• PubChem CID: 147611167
• Molecular Formula: C62H40N4
• Molecular Weight: 841.03 g/mol
• Exact Mass: 840.33
• IUPAC Name: 5-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccc(-c6ccc(-c7nc8ccccc8c8ccc9ccccc9c78)cc6)cc5)cc4)n3)cc2)cc1
• InChI: InChI=1S/C62H40N4/c1-3-11-41(12-4-1)43-25-33-51(34-26-43)60-64-61(52-35-27-44(28-36-52)42-13-5-2-6-14-42)66-62(65-60)53-37-29-48(30-38-53)46-21-19-45(20-22-46)47-23-31-50(32-24-47)59-58-54-16-8-7-15-49(54)39-40-56(58)55-17-9-10-18-57(55)63-59/h1-40H
• InChIKey: GCALBYQRGDKQCO-UHFFFAOYSA-N
• XLogP: 16.06
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.03
LogP ≤ 5	16.06
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 5-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine?

The IUPAC name of 5-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine (CID 147611167) is 5-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine.

What is the SMILES notation for 5-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine?

The canonical SMILES for 5-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccc(-c6ccc(-c7nc8ccccc8c8ccc9ccccc9c78)cc6)cc5)cc4)n3)cc2)cc1.

What is the InChIKey of 5-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine?

The InChIKey is GCALBYQRGDKQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N4/c1-3-11-41(12-4-1)43-25-33-51(34-26-43)60-64-61(52-35-27-44(28-36-52)42-13-5-2-6-14-42)66-62(65-60)53-37-29-48(30-38-53)46-21-19-45(20-22-46)47-23-31-50(32-24-47)59-58-54-16-8-7-15-49(54)39-40-56(58)55-17-9-10-18-57(55)63-59/h1-40H.

What are the key properties of 5-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine?

5-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine has a molecular weight of 841.03 g/mol, XLogP of 16.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine is sourced from PubChem (CID 147611167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).