1-[10-(2-naphthalen-2-yl-[1]benzofuro[6,5-b][1]benzofuran-6-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran

C54H30O3 — CID 176743499

About 1-[10-(2-naphthalen-2-yl-[1]benzofuro[6,5-b][1]benzofuran-6-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran

1-[10-(2-naphthalen-2-yl-[1]benzofuro[6,5-b][1]benzofuran-6-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 176743499) has the molecular formula C54H30O3 and a molecular weight of 726.83 g/mol. Its IUPAC name is 1-[10-(2-naphthalen-2-yl-[1]benzofuro[6,5-b][1]benzofuran-6-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 1-[10-(2-naphthalen-2-yl-[1]benzofuro[6,5-b][1]benzofuran-6-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 176743499
• Molecular Formula: C54H30O3
• Molecular Weight: 726.83 g/mol
• Exact Mass: 726.22
• IUPAC Name: 1-[10-(2-naphthalen-2-yl-[1]benzofuro[6,5-b][1]benzofuran-6-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• SMILES: c1ccc2cc(-c3cc4cc5c(cc4o3)oc3ccc(-c4c6ccccc6c(-c6cccc7ccc8c9ccccc9oc8c67)c6ccccc46)cc35)ccc2c1
• InChI: InChI=1S/C54H30O3/c1-2-11-33-26-34(21-20-31(33)10-1)48-29-36-28-45-44-27-35(23-25-47(44)55-50(45)30-49(36)56-48)51-38-14-3-5-16-40(38)53(41-17-6-4-15-39(41)51)43-18-9-12-32-22-24-42-37-13-7-8-19-46(37)57-54(42)52(32)43/h1-30H
• InChIKey: PSFWQLXWWZINMM-UHFFFAOYSA-N
• XLogP: 15.85
• TPSA: 39.42 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.83
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[10-(2-naphthalen-2-yl-[1]benzofuro[6,5-b][1]benzofuran-6-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 1-[10-(2-naphthalen-2-yl-[1]benzofuro[6,5-b][1]benzofuran-6-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 176743499) is 1-[10-(2-naphthalen-2-yl-[1]benzofuro[6,5-b][1]benzofuran-6-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

What is the SMILES notation for 1-[10-(2-naphthalen-2-yl-[1]benzofuro[6,5-b][1]benzofuran-6-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The canonical SMILES for 1-[10-(2-naphthalen-2-yl-[1]benzofuro[6,5-b][1]benzofuran-6-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is c1ccc2cc(-c3cc4cc5c(cc4o3)oc3ccc(-c4c6ccccc6c(-c6cccc7ccc8c9ccccc9oc8c67)c6ccccc46)cc35)ccc2c1.

What is the InChIKey of 1-[10-(2-naphthalen-2-yl-[1]benzofuro[6,5-b][1]benzofuran-6-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The InChIKey is PSFWQLXWWZINMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30O3/c1-2-11-33-26-34(21-20-31(33)10-1)48-29-36-28-45-44-27-35(23-25-47(44)55-50(45)30-49(36)56-48)51-38-14-3-5-16-40(38)53(41-17-6-4-15-39(41)51)43-18-9-12-32-22-24-42-37-13-7-8-19-46(37)57-54(42)52(32)43/h1-30H.

What are the key properties of 1-[10-(2-naphthalen-2-yl-[1]benzofuro[6,5-b][1]benzofuran-6-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

1-[10-(2-naphthalen-2-yl-[1]benzofuro[6,5-b][1]benzofuran-6-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 726.83 g/mol, XLogP of 15.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[10-(2-naphthalen-2-yl-[1]benzofuro[6,5-b][1]benzofuran-6-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 176743499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).