N-[4-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine

C55H47N — CID 166984173

About N-[4-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine

N-[4-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine (PubChem CID 166984173) has the molecular formula C55H47N and a molecular weight of 721.99 g/mol. Its IUPAC name is N-[4-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine.

Molecular Properties

• Compound Name: N-[4-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine
• PubChem CID: 166984173
• Molecular Formula: C55H47N
• Molecular Weight: 721.99 g/mol
• Exact Mass: 721.37
• IUPAC Name: N-[4-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine
• SMILES: CC1CC2CC(C)C3(c4ccccc4-c4cc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc7c(ccc8ccccc87)c6)cc5)ccc43)C(C1)C2
• InChI: InChI=1S/C55H47N/c1-36-30-38-32-37(2)55(45(31-36)33-38)53-15-9-8-14-51(53)52-35-43(22-29-54(52)55)41-20-25-47(26-21-41)56(46-23-18-40(19-24-46)39-10-4-3-5-11-39)48-27-28-50-44(34-48)17-16-42-12-6-7-13-49(42)50/h3-29,34-38,45H,30-33H2,1-2H3
• InChIKey: CLUJDPFDOHLGFV-UHFFFAOYSA-N
• XLogP: 15.16
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.99
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine?

The IUPAC name of N-[4-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine (CID 166984173) is N-[4-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine.

What is the SMILES notation for N-[4-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine?

The canonical SMILES for N-[4-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine is CC1CC2CC(C)C3(c4ccccc4-c4cc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc7c(ccc8ccccc87)c6)cc5)ccc43)C(C1)C2.

What is the InChIKey of N-[4-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine?

The InChIKey is CLUJDPFDOHLGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H47N/c1-36-30-38-32-37(2)55(45(31-36)33-38)53-15-9-8-14-51(53)52-35-43(22-29-54(52)55)41-20-25-47(26-21-41)56(46-23-18-40(19-24-46)39-10-4-3-5-11-39)48-27-28-50-44(34-48)17-16-42-12-6-7-13-49(42)50/h3-29,34-38,45H,30-33H2,1-2H3.

What are the key properties of N-[4-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine?

N-[4-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine has a molecular weight of 721.99 g/mol, XLogP of 15.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine is sourced from PubChem (CID 166984173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).