6-(9,9-dimethylfluoren-2-yl)-1-[(9,9-dimethylfluoren-2-yl)-phenanthren-9-ylmethyl]naphtho[2,3-b][1]benzofuran

C61H44O — CID 169295937

About 6-(9,9-dimethylfluoren-2-yl)-1-[(9,9-dimethylfluoren-2-yl)-phenanthren-9-ylmethyl]naphtho[2,3-b][1]benzofuran

6-(9,9-dimethylfluoren-2-yl)-1-[(9,9-dimethylfluoren-2-yl)-phenanthren-9-ylmethyl]naphtho[2,3-b][1]benzofuran (PubChem CID 169295937) has the molecular formula C61H44O and a molecular weight of 793.02 g/mol. Its IUPAC name is 6-(9,9-dimethylfluoren-2-yl)-1-[(9,9-dimethylfluoren-2-yl)-phenanthren-9-ylmethyl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 6-(9,9-dimethylfluoren-2-yl)-1-[(9,9-dimethylfluoren-2-yl)-phenanthren-9-ylmethyl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 169295937
• Molecular Formula: C61H44O
• Molecular Weight: 793.02 g/mol
• Exact Mass: 792.34
• IUPAC Name: 6-(9,9-dimethylfluoren-2-yl)-1-[(9,9-dimethylfluoren-2-yl)-phenanthren-9-ylmethyl]naphtho[2,3-b][1]benzofuran
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4cc4c3oc3cccc(C(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5cc6ccccc6c6ccccc56)c34)cc21
• InChI: InChI=1S/C61H44O/c1-60(2)51-25-13-11-22-44(51)46-30-28-38(34-53(46)60)56(49-32-36-16-5-7-18-40(36)42-20-9-10-21-43(42)49)48-24-15-27-55-58(48)50-33-37-17-6-8-19-41(37)57(59(50)62-55)39-29-31-47-45-23-12-14-26-52(45)61(3,4)54(47)35-39/h5-35,56H,1-4H3
• InChIKey: DPKLBKYIEGDABI-UHFFFAOYSA-N
• XLogP: 16.51
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.02
LogP ≤ 5	16.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(9,9-dimethylfluoren-2-yl)-1-[(9,9-dimethylfluoren-2-yl)-phenanthren-9-ylmethyl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 6-(9,9-dimethylfluoren-2-yl)-1-[(9,9-dimethylfluoren-2-yl)-phenanthren-9-ylmethyl]naphtho[2,3-b][1]benzofuran (CID 169295937) is 6-(9,9-dimethylfluoren-2-yl)-1-[(9,9-dimethylfluoren-2-yl)-phenanthren-9-ylmethyl]naphtho[2,3-b][1]benzofuran.

What is the SMILES notation for 6-(9,9-dimethylfluoren-2-yl)-1-[(9,9-dimethylfluoren-2-yl)-phenanthren-9-ylmethyl]naphtho[2,3-b][1]benzofuran?

The canonical SMILES for 6-(9,9-dimethylfluoren-2-yl)-1-[(9,9-dimethylfluoren-2-yl)-phenanthren-9-ylmethyl]naphtho[2,3-b][1]benzofuran is CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4cc4c3oc3cccc(C(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5cc6ccccc6c6ccccc56)c34)cc21.

What is the InChIKey of 6-(9,9-dimethylfluoren-2-yl)-1-[(9,9-dimethylfluoren-2-yl)-phenanthren-9-ylmethyl]naphtho[2,3-b][1]benzofuran?

The InChIKey is DPKLBKYIEGDABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H44O/c1-60(2)51-25-13-11-22-44(51)46-30-28-38(34-53(46)60)56(49-32-36-16-5-7-18-40(36)42-20-9-10-21-43(42)49)48-24-15-27-55-58(48)50-33-37-17-6-8-19-41(37)57(59(50)62-55)39-29-31-47-45-23-12-14-26-52(45)61(3,4)54(47)35-39/h5-35,56H,1-4H3.

What are the key properties of 6-(9,9-dimethylfluoren-2-yl)-1-[(9,9-dimethylfluoren-2-yl)-phenanthren-9-ylmethyl]naphtho[2,3-b][1]benzofuran?

6-(9,9-dimethylfluoren-2-yl)-1-[(9,9-dimethylfluoren-2-yl)-phenanthren-9-ylmethyl]naphtho[2,3-b][1]benzofuran has a molecular weight of 793.02 g/mol, XLogP of 16.51, 4 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)-1-[(9,9-dimethylfluoren-2-yl)-phenanthren-9-ylmethyl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 169295937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).