4-benzo[a]anthracen-7-yl-1-(6-naphthalen-2-ylpyren-1-yl)naphtho[2,3-b][1]benzofuran

C60H34O — CID 170940401

About 4-benzo[a]anthracen-7-yl-1-(6-naphthalen-2-ylpyren-1-yl)naphtho[2,3-b][1]benzofuran

4-benzo[a]anthracen-7-yl-1-(6-naphthalen-2-ylpyren-1-yl)naphtho[2,3-b][1]benzofuran (PubChem CID 170940401) has the molecular formula C60H34O and a molecular weight of 770.93 g/mol. Its IUPAC name is 4-benzo[a]anthracen-7-yl-1-(6-naphthalen-2-ylpyren-1-yl)naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 4-benzo[a]anthracen-7-yl-1-(6-naphthalen-2-ylpyren-1-yl)naphtho[2,3-b][1]benzofuran
• PubChem CID: 170940401
• Molecular Formula: C60H34O
• Molecular Weight: 770.93 g/mol
• Exact Mass: 770.26
• IUPAC Name: 4-benzo[a]anthracen-7-yl-1-(6-naphthalen-2-ylpyren-1-yl)naphtho[2,3-b][1]benzofuran
• SMILES: c1ccc2cc(-c3ccc4ccc5c(-c6ccc(-c7c8ccccc8cc8c7ccc7ccccc78)c7oc8cc9ccccc9cc8c67)ccc6ccc3c4c65)ccc2c1
• InChI: InChI=1S/C60H34O/c1-2-11-39-31-43(18-17-35(39)9-1)45-24-20-37-23-28-49-47(25-21-38-22-27-48(45)56(37)57(38)49)50-29-30-52(60-59(50)54-32-40-12-3-4-13-41(40)34-55(54)61-60)58-46-16-8-6-14-42(46)33-53-44-15-7-5-10-36(44)19-26-51(53)58/h1-34H
• InChIKey: JSHBTYJZKQIEEW-UHFFFAOYSA-N
• XLogP: 17.25
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.93
LogP ≤ 5	17.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-benzo[a]anthracen-7-yl-1-(6-naphthalen-2-ylpyren-1-yl)naphtho[2,3-b][1]benzofuran?

The IUPAC name of 4-benzo[a]anthracen-7-yl-1-(6-naphthalen-2-ylpyren-1-yl)naphtho[2,3-b][1]benzofuran (CID 170940401) is 4-benzo[a]anthracen-7-yl-1-(6-naphthalen-2-ylpyren-1-yl)naphtho[2,3-b][1]benzofuran.

What is the SMILES notation for 4-benzo[a]anthracen-7-yl-1-(6-naphthalen-2-ylpyren-1-yl)naphtho[2,3-b][1]benzofuran?

The canonical SMILES for 4-benzo[a]anthracen-7-yl-1-(6-naphthalen-2-ylpyren-1-yl)naphtho[2,3-b][1]benzofuran is c1ccc2cc(-c3ccc4ccc5c(-c6ccc(-c7c8ccccc8cc8c7ccc7ccccc78)c7oc8cc9ccccc9cc8c67)ccc6ccc3c4c65)ccc2c1.

What is the InChIKey of 4-benzo[a]anthracen-7-yl-1-(6-naphthalen-2-ylpyren-1-yl)naphtho[2,3-b][1]benzofuran?

The InChIKey is JSHBTYJZKQIEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H34O/c1-2-11-39-31-43(18-17-35(39)9-1)45-24-20-37-23-28-49-47(25-21-38-22-27-48(45)56(37)57(38)49)50-29-30-52(60-59(50)54-32-40-12-3-4-13-41(40)34-55(54)61-60)58-46-16-8-6-14-42(46)33-53-44-15-7-5-10-36(44)19-26-51(53)58/h1-34H.

What are the key properties of 4-benzo[a]anthracen-7-yl-1-(6-naphthalen-2-ylpyren-1-yl)naphtho[2,3-b][1]benzofuran?

4-benzo[a]anthracen-7-yl-1-(6-naphthalen-2-ylpyren-1-yl)naphtho[2,3-b][1]benzofuran has a molecular weight of 770.93 g/mol, XLogP of 17.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzo[a]anthracen-7-yl-1-(6-naphthalen-2-ylpyren-1-yl)naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170940401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).