10-(11,11-dimethylbenzo[a]fluoren-7-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran

C51H32O — CID 170939693

About 10-(11,11-dimethylbenzo[a]fluoren-7-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran

10-(11,11-dimethylbenzo[a]fluoren-7-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran (PubChem CID 170939693) has the molecular formula C51H32O and a molecular weight of 660.82 g/mol. Its IUPAC name is 10-(11,11-dimethylbenzo[a]fluoren-7-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 10-(11,11-dimethylbenzo[a]fluoren-7-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
• PubChem CID: 170939693
• Molecular Formula: C51H32O
• Molecular Weight: 660.82 g/mol
• Exact Mass: 660.25
• IUPAC Name: 10-(11,11-dimethylbenzo[a]fluoren-7-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
• SMILES: CC1(C)c2cccc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)c4c3oc3c5ccccc5ccc34)c2-c2ccc3ccccc3c21
• InChI: InChI=1S/C51H32O/c1-51(2)43-16-8-15-37(46(43)41-25-19-29-9-3-5-13-34(29)48(41)51)40-28-27-39(47-42-26-20-30-10-4-6-14-35(30)49(42)52-50(40)47)36-23-21-33-18-17-31-11-7-12-32-22-24-38(36)45(33)44(31)32/h3-28H,1-2H3
• InChIKey: PVJFRGBFJXUCAA-UHFFFAOYSA-N
• XLogP: 14.43
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.82
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(11,11-dimethylbenzo[a]fluoren-7-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran?

The IUPAC name of 10-(11,11-dimethylbenzo[a]fluoren-7-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran (CID 170939693) is 10-(11,11-dimethylbenzo[a]fluoren-7-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran.

What is the SMILES notation for 10-(11,11-dimethylbenzo[a]fluoren-7-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran?

The canonical SMILES for 10-(11,11-dimethylbenzo[a]fluoren-7-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran is CC1(C)c2cccc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)c4c3oc3c5ccccc5ccc34)c2-c2ccc3ccccc3c21.

What is the InChIKey of 10-(11,11-dimethylbenzo[a]fluoren-7-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran?

The InChIKey is PVJFRGBFJXUCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32O/c1-51(2)43-16-8-15-37(46(43)41-25-19-29-9-3-5-13-34(29)48(41)51)40-28-27-39(47-42-26-20-30-10-4-6-14-35(30)49(42)52-50(40)47)36-23-21-33-18-17-31-11-7-12-32-22-24-38(36)45(33)44(31)32/h3-28H,1-2H3.

What are the key properties of 10-(11,11-dimethylbenzo[a]fluoren-7-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran?

10-(11,11-dimethylbenzo[a]fluoren-7-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran has a molecular weight of 660.82 g/mol, XLogP of 14.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(11,11-dimethylbenzo[a]fluoren-7-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170939693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).