2-[4-(6,7-dihydropentaphen-6-ylmethyl)dibenzofuran-2-yl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine

C62H39N3O — CID 167044022

About 2-[4-(6,7-dihydropentaphen-6-ylmethyl)dibenzofuran-2-yl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine

2-[4-(6,7-dihydropentaphen-6-ylmethyl)dibenzofuran-2-yl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine (PubChem CID 167044022) has the molecular formula C62H39N3O and a molecular weight of 842.01 g/mol. Its IUPAC name is 2-[4-(6,7-dihydropentaphen-6-ylmethyl)dibenzofuran-2-yl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(6,7-dihydropentaphen-6-ylmethyl)dibenzofuran-2-yl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine
• PubChem CID: 167044022
• Molecular Formula: C62H39N3O
• Molecular Weight: 842.01 g/mol
• Exact Mass: 841.31
• IUPAC Name: 2-[4-(6,7-dihydropentaphen-6-ylmethyl)dibenzofuran-2-yl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine
• SMILES: c1ccc2cc3c(cc2c1)CC(Cc1cc(-c2nc(-c4cccc5ccccc45)nc(-c4cc5ccccc5c5ccccc45)n2)cc2c1oc1ccccc12)c1cc2ccccc2cc1-3
• InChI: InChI=1S/C62H39N3O/c1-2-16-39-32-53-43(28-38(39)15-1)29-44(54-33-40-17-3-4-18-41(40)34-55(53)54)30-45-31-46(36-56-51-25-11-12-27-58(51)66-59(45)56)60-63-61(52-26-13-20-37-14-5-7-21-47(37)52)65-62(64-60)57-35-42-19-6-8-22-48(42)49-23-9-10-24-50(49)57/h1-28,31-36,44H,29-30H2
• InChIKey: ORVFTQUWCCIMKU-UHFFFAOYSA-N
• XLogP: 16.09
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.01
LogP ≤ 5	16.09
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 2-[4-(6,7-dihydropentaphen-6-ylmethyl)dibenzofuran-2-yl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine?

The IUPAC name of 2-[4-(6,7-dihydropentaphen-6-ylmethyl)dibenzofuran-2-yl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine (CID 167044022) is 2-[4-(6,7-dihydropentaphen-6-ylmethyl)dibenzofuran-2-yl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine.

What is the SMILES notation for 2-[4-(6,7-dihydropentaphen-6-ylmethyl)dibenzofuran-2-yl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine?

The canonical SMILES for 2-[4-(6,7-dihydropentaphen-6-ylmethyl)dibenzofuran-2-yl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine is c1ccc2cc3c(cc2c1)CC(Cc1cc(-c2nc(-c4cccc5ccccc45)nc(-c4cc5ccccc5c5ccccc45)n2)cc2c1oc1ccccc12)c1cc2ccccc2cc1-3.

What is the InChIKey of 2-[4-(6,7-dihydropentaphen-6-ylmethyl)dibenzofuran-2-yl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine?

The InChIKey is ORVFTQUWCCIMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39N3O/c1-2-16-39-32-53-43(28-38(39)15-1)29-44(54-33-40-17-3-4-18-41(40)34-55(53)54)30-45-31-46(36-56-51-25-11-12-27-58(51)66-59(45)56)60-63-61(52-26-13-20-37-14-5-7-21-47(37)52)65-62(64-60)57-35-42-19-6-8-22-48(42)49-23-9-10-24-50(49)57/h1-28,31-36,44H,29-30H2.

What are the key properties of 2-[4-(6,7-dihydropentaphen-6-ylmethyl)dibenzofuran-2-yl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine?

2-[4-(6,7-dihydropentaphen-6-ylmethyl)dibenzofuran-2-yl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine has a molecular weight of 842.01 g/mol, XLogP of 16.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6,7-dihydropentaphen-6-ylmethyl)dibenzofuran-2-yl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine is sourced from PubChem (CID 167044022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).