2-[5-[4-(4-isocyanophenyl)phenyl]naphtho[1,2-b][1]benzofuran-8-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine

C52H30N4O — CID 176817809

About 2-[5-[4-(4-isocyanophenyl)phenyl]naphtho[1,2-b][1]benzofuran-8-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine

2-[5-[4-(4-isocyanophenyl)phenyl]naphtho[1,2-b][1]benzofuran-8-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine (PubChem CID 176817809) has the molecular formula C52H30N4O and a molecular weight of 726.84 g/mol. Its IUPAC name is 2-[5-[4-(4-isocyanophenyl)phenyl]naphtho[1,2-b][1]benzofuran-8-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[5-[4-(4-isocyanophenyl)phenyl]naphtho[1,2-b][1]benzofuran-8-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
• PubChem CID: 176817809
• Molecular Formula: C52H30N4O
• Molecular Weight: 726.84 g/mol
• Exact Mass: 726.24
• IUPAC Name: 2-[5-[4-(4-isocyanophenyl)phenyl]naphtho[1,2-b][1]benzofuran-8-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccc(-c2ccc(-c3cc4c5cc(-c6nc(-c7ccc8ccccc8c7)nc(-c7ccc8ccccc8c7)n6)ccc5oc4c4ccccc34)cc2)cc1
• InChI: InChI=1S/C52H30N4O/c1-53-42-25-22-35(23-26-42)34-14-18-36(19-15-34)45-31-47-46-30-41(24-27-48(46)57-49(47)44-13-7-6-12-43(44)45)52-55-50(39-20-16-32-8-2-4-10-37(32)28-39)54-51(56-52)40-21-17-33-9-3-5-11-38(33)29-40/h2-31H
• InChIKey: WZGUXINVMIYPGB-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 56.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.84
LogP ≤ 5	14.12
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-[5-[4-(4-isocyanophenyl)phenyl]naphtho[1,2-b][1]benzofuran-8-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine?

The IUPAC name of 2-[5-[4-(4-isocyanophenyl)phenyl]naphtho[1,2-b][1]benzofuran-8-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine (CID 176817809) is 2-[5-[4-(4-isocyanophenyl)phenyl]naphtho[1,2-b][1]benzofuran-8-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine.

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

The canonical SMILES for 2-[5-[4-(4-isocyanophenyl)phenyl]naphtho[1,2-b][1]benzofuran-8-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine is [C-]#[N+]c1ccc(-c2ccc(-c3cc4c5cc(-c6nc(-c7ccc8ccccc8c7)nc(-c7ccc8ccccc8c7)n6)ccc5oc4c4ccccc34)cc2)cc1.

What is the InChIKey of 2-[5-[4-(4-isocyanophenyl)phenyl]naphtho[1,2-b][1]benzofuran-8-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine?

The InChIKey is WZGUXINVMIYPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4O/c1-53-42-25-22-35(23-26-42)34-14-18-36(19-15-34)45-31-47-46-30-41(24-27-48(46)57-49(47)44-13-7-6-12-43(44)45)52-55-50(39-20-16-32-8-2-4-10-37(32)28-39)54-51(56-52)40-21-17-33-9-3-5-11-38(33)29-40/h2-31H.

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

2-[5-[4-(4-isocyanophenyl)phenyl]naphtho[1,2-b][1]benzofuran-8-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine has a molecular weight of 726.84 g/mol, XLogP of 14.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-(4-isocyanophenyl)phenyl]naphtho[1,2-b][1]benzofuran-8-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine is sourced from PubChem (CID 176817809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).