2-[4-[10-(1-benzofuran-3-yl)anthracen-9-yl]phenyl]-11,11-dimethylfluoreno[3,2-b][1]benzofuran

C49H32O2 — CID 176742436

About 2-[4-[10-(1-benzofuran-3-yl)anthracen-9-yl]phenyl]-11,11-dimethylfluoreno[3,2-b][1]benzofuran

2-[4-[10-(1-benzofuran-3-yl)anthracen-9-yl]phenyl]-11,11-dimethylfluoreno[3,2-b][1]benzofuran (PubChem CID 176742436) has the molecular formula C49H32O2 and a molecular weight of 652.79 g/mol. Its IUPAC name is 2-[4-[10-(1-benzofuran-3-yl)anthracen-9-yl]phenyl]-11,11-dimethylfluoreno[3,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 2-[4-[10-(1-benzofuran-3-yl)anthracen-9-yl]phenyl]-11,11-dimethylfluoreno[3,2-b][1]benzofuran
• PubChem CID: 176742436
• Molecular Formula: C49H32O2
• Molecular Weight: 652.79 g/mol
• Exact Mass: 652.24
• IUPAC Name: 2-[4-[10-(1-benzofuran-3-yl)anthracen-9-yl]phenyl]-11,11-dimethylfluoreno[3,2-b][1]benzofuran
• SMILES: CC1(C)c2ccccc2-c2cc3oc4ccc(-c5ccc(-c6c7ccccc7c(-c7coc8ccccc78)c7ccccc67)cc5)cc4c3cc21
• InChI: InChI=1S/C49H32O2/c1-49(2)42-17-9-7-11-32(42)38-27-46-40(26-43(38)49)39-25-31(23-24-45(39)51-46)29-19-21-30(22-20-29)47-34-13-3-5-15-36(34)48(37-16-6-4-14-35(37)47)41-28-50-44-18-10-8-12-33(41)44/h3-28H,1-2H3
• InChIKey: KYVCSPZHQJFBQJ-UHFFFAOYSA-N
• XLogP: 13.95
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-(1-benzofuran-3-yl)anthracen-9-yl]phenyl]-11,11-dimethylfluoreno[3,2-b][1]benzofuran?

The IUPAC name of 2-[4-[10-(1-benzofuran-3-yl)anthracen-9-yl]phenyl]-11,11-dimethylfluoreno[3,2-b][1]benzofuran (CID 176742436) is 2-[4-[10-(1-benzofuran-3-yl)anthracen-9-yl]phenyl]-11,11-dimethylfluoreno[3,2-b][1]benzofuran.

What is the SMILES notation for 2-[4-[10-(1-benzofuran-3-yl)anthracen-9-yl]phenyl]-11,11-dimethylfluoreno[3,2-b][1]benzofuran?

The canonical SMILES for 2-[4-[10-(1-benzofuran-3-yl)anthracen-9-yl]phenyl]-11,11-dimethylfluoreno[3,2-b][1]benzofuran is CC1(C)c2ccccc2-c2cc3oc4ccc(-c5ccc(-c6c7ccccc7c(-c7coc8ccccc78)c7ccccc67)cc5)cc4c3cc21.

What is the InChIKey of 2-[4-[10-(1-benzofuran-3-yl)anthracen-9-yl]phenyl]-11,11-dimethylfluoreno[3,2-b][1]benzofuran?

The InChIKey is KYVCSPZHQJFBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32O2/c1-49(2)42-17-9-7-11-32(42)38-27-46-40(26-43(38)49)39-25-31(23-24-45(39)51-46)29-19-21-30(22-20-29)47-34-13-3-5-15-36(34)48(37-16-6-4-14-35(37)47)41-28-50-44-18-10-8-12-33(41)44/h3-28H,1-2H3.

What are the key properties of 2-[4-[10-(1-benzofuran-3-yl)anthracen-9-yl]phenyl]-11,11-dimethylfluoreno[3,2-b][1]benzofuran?

2-[4-[10-(1-benzofuran-3-yl)anthracen-9-yl]phenyl]-11,11-dimethylfluoreno[3,2-b][1]benzofuran has a molecular weight of 652.79 g/mol, XLogP of 13.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[10-(1-benzofuran-3-yl)anthracen-9-yl]phenyl]-11,11-dimethylfluoreno[3,2-b][1]benzofuran is sourced from PubChem (CID 176742436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).