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

C57H39NO — CID 169295221

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

N-(9,9-dimethylfluoren-2-yl)-6-phenanthren-9-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-amine (PubChem CID 169295221) has the molecular formula C57H39NO and a molecular weight of 753.95 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-6-phenanthren-9-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-2-yl)-6-phenanthren-9-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-amine
• PubChem CID: 169295221
• Molecular Formula: C57H39NO
• Molecular Weight: 753.95 g/mol
• Exact Mass: 753.30
• IUPAC Name: N-(9,9-dimethylfluoren-2-yl)-6-phenanthren-9-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccccc3-c3ccccc3)c3cccc4oc5c(-c6cc7ccccc7c7ccccc67)c6ccccc6cc5c34)cc21
• InChI: InChI=1S/C57H39NO/c1-57(2)49-27-14-12-26-45(49)46-32-31-39(35-50(46)57)58(51-28-15-13-22-41(51)36-17-4-3-5-18-36)52-29-16-30-53-55(52)48-34-38-20-7-9-23-42(38)54(56(48)59-53)47-33-37-19-6-8-21-40(37)43-24-10-11-25-44(43)47/h3-35H,1-2H3
• InChIKey: WWAZKQIMCOTNCJ-UHFFFAOYSA-N
• XLogP: 16.16
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.95
LogP ≤ 5	16.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-6-phenanthren-9-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-amine (CID 169295221) is N-(9,9-dimethylfluoren-2-yl)-6-phenanthren-9-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-amine.

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

The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-6-phenanthren-9-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3-c3ccccc3)c3cccc4oc5c(-c6cc7ccccc7c7ccccc67)c6ccccc6cc5c34)cc21.

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

The InChIKey is WWAZKQIMCOTNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39NO/c1-57(2)49-27-14-12-26-45(49)46-32-31-39(35-50(46)57)58(51-28-15-13-22-41(51)36-17-4-3-5-18-36)52-29-16-30-53-55(52)48-34-38-20-7-9-23-42(38)54(56(48)59-53)47-33-37-19-6-8-21-40(37)43-24-10-11-25-44(43)47/h3-35H,1-2H3.

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

N-(9,9-dimethylfluoren-2-yl)-6-phenanthren-9-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-amine has a molecular weight of 753.95 g/mol, XLogP of 16.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethylfluoren-2-yl)-6-phenanthren-9-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-amine is sourced from PubChem (CID 169295221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).