6-(9,9-dimethylfluoren-2-yl)-4-[naphthalen-2-yl-(4-phenylphenyl)methyl]naphtho[2,3-b][1]benzofuran

C54H38O — CID 169296019

About 6-(9,9-dimethylfluoren-2-yl)-4-[naphthalen-2-yl-(4-phenylphenyl)methyl]naphtho[2,3-b][1]benzofuran

6-(9,9-dimethylfluoren-2-yl)-4-[naphthalen-2-yl-(4-phenylphenyl)methyl]naphtho[2,3-b][1]benzofuran (PubChem CID 169296019) has the molecular formula C54H38O and a molecular weight of 702.90 g/mol. Its IUPAC name is 6-(9,9-dimethylfluoren-2-yl)-4-[naphthalen-2-yl-(4-phenylphenyl)methyl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 6-(9,9-dimethylfluoren-2-yl)-4-[naphthalen-2-yl-(4-phenylphenyl)methyl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 169296019
• Molecular Formula: C54H38O
• Molecular Weight: 702.90 g/mol
• Exact Mass: 702.29
• IUPAC Name: 6-(9,9-dimethylfluoren-2-yl)-4-[naphthalen-2-yl-(4-phenylphenyl)methyl]naphtho[2,3-b][1]benzofuran
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4cc4c3oc3c(C(c5ccc(-c6ccccc6)cc5)c5ccc6ccccc6c5)cccc34)cc21
• InChI: InChI=1S/C54H38O/c1-54(2)48-22-11-10-19-43(48)44-30-29-41(33-49(44)54)51-42-18-9-8-17-39(42)32-47-45-20-12-21-46(52(45)55-53(47)51)50(40-28-25-35-15-6-7-16-38(35)31-40)37-26-23-36(24-27-37)34-13-4-3-5-14-34/h3-33,50H,1-2H3
• InChIKey: OAGGRQGBBRRVPN-UHFFFAOYSA-N
• XLogP: 14.71
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.90
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(9,9-dimethylfluoren-2-yl)-4-[naphthalen-2-yl-(4-phenylphenyl)methyl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 6-(9,9-dimethylfluoren-2-yl)-4-[naphthalen-2-yl-(4-phenylphenyl)methyl]naphtho[2,3-b][1]benzofuran (CID 169296019) is 6-(9,9-dimethylfluoren-2-yl)-4-[naphthalen-2-yl-(4-phenylphenyl)methyl]naphtho[2,3-b][1]benzofuran.

What is the SMILES notation for 6-(9,9-dimethylfluoren-2-yl)-4-[naphthalen-2-yl-(4-phenylphenyl)methyl]naphtho[2,3-b][1]benzofuran?

The canonical SMILES for 6-(9,9-dimethylfluoren-2-yl)-4-[naphthalen-2-yl-(4-phenylphenyl)methyl]naphtho[2,3-b][1]benzofuran is CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4cc4c3oc3c(C(c5ccc(-c6ccccc6)cc5)c5ccc6ccccc6c5)cccc34)cc21.

What is the InChIKey of 6-(9,9-dimethylfluoren-2-yl)-4-[naphthalen-2-yl-(4-phenylphenyl)methyl]naphtho[2,3-b][1]benzofuran?

The InChIKey is OAGGRQGBBRRVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38O/c1-54(2)48-22-11-10-19-43(48)44-30-29-41(33-49(44)54)51-42-18-9-8-17-39(42)32-47-45-20-12-21-46(52(45)55-53(47)51)50(40-28-25-35-15-6-7-16-38(35)31-40)37-26-23-36(24-27-37)34-13-4-3-5-14-34/h3-33,50H,1-2H3.

What are the key properties of 6-(9,9-dimethylfluoren-2-yl)-4-[naphthalen-2-yl-(4-phenylphenyl)methyl]naphtho[2,3-b][1]benzofuran?

6-(9,9-dimethylfluoren-2-yl)-4-[naphthalen-2-yl-(4-phenylphenyl)methyl]naphtho[2,3-b][1]benzofuran has a molecular weight of 702.90 g/mol, XLogP of 14.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(9,9-dimethylfluoren-2-yl)-4-[naphthalen-2-yl-(4-phenylphenyl)methyl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 169296019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).