2-[1-[3-(3-isocyanophenyl)phenyl]-6,8-diphenyldibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine

C52H32N4O — CID 156622244

About 2-[1-[3-(3-isocyanophenyl)phenyl]-6,8-diphenyldibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine

2-[1-[3-(3-isocyanophenyl)phenyl]-6,8-diphenyldibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 156622244) has the molecular formula C52H32N4O and a molecular weight of 728.86 g/mol. Its IUPAC name is 2-[1-[3-(3-isocyanophenyl)phenyl]-6,8-diphenyldibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[1-[3-(3-isocyanophenyl)phenyl]-6,8-diphenyldibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 156622244
• Molecular Formula: C52H32N4O
• Molecular Weight: 728.86 g/mol
• Exact Mass: 728.26
• IUPAC Name: 2-[1-[3-(3-isocyanophenyl)phenyl]-6,8-diphenyldibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: [C-]#[N+]c1cccc(-c2cccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4oc5c(-c6ccccc6)cc(-c6ccccc6)cc5c34)c2)c1
• InChI: InChI=1S/C52H32N4O/c1-53-42-27-15-25-39(31-42)38-24-14-26-40(30-38)43-28-29-44(52-55-50(36-20-10-4-11-21-36)54-51(56-52)37-22-12-5-13-23-37)49-47(43)46-33-41(34-16-6-2-7-17-34)32-45(48(46)57-49)35-18-8-3-9-19-35/h2-33H
• InChIKey: PLBZMBPSZJHGNJ-UHFFFAOYSA-N
• XLogP: 13.99
• TPSA: 56.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.86
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3-isocyanophenyl)phenyl]-6,8-diphenyldibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[1-[3-(3-isocyanophenyl)phenyl]-6,8-diphenyldibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine (CID 156622244) is 2-[1-[3-(3-isocyanophenyl)phenyl]-6,8-diphenyldibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[1-[3-(3-isocyanophenyl)phenyl]-6,8-diphenyldibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[1-[3-(3-isocyanophenyl)phenyl]-6,8-diphenyldibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine is [C-]#[N+]c1cccc(-c2cccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4oc5c(-c6ccccc6)cc(-c6ccccc6)cc5c34)c2)c1.

What is the InChIKey of 2-[1-[3-(3-isocyanophenyl)phenyl]-6,8-diphenyldibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is PLBZMBPSZJHGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4O/c1-53-42-27-15-25-39(31-42)38-24-14-26-40(30-38)43-28-29-44(52-55-50(36-20-10-4-11-21-36)54-51(56-52)37-22-12-5-13-23-37)49-47(43)46-33-41(34-16-6-2-7-17-34)32-45(48(46)57-49)35-18-8-3-9-19-35/h2-33H.

What are the key properties of 2-[1-[3-(3-isocyanophenyl)phenyl]-6,8-diphenyldibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine?

2-[1-[3-(3-isocyanophenyl)phenyl]-6,8-diphenyldibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 728.86 g/mol, XLogP of 13.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(3-isocyanophenyl)phenyl]-6,8-diphenyldibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 156622244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).