N-(4-phenanthren-9-ylphenyl)-N-phenyl-3'-(5,6,7,8-tetrahydronaphthalen-1-yl)-9,9'-spirobi[fluorene]-2'-amine

C61H43N — CID 170447865

About N-(4-phenanthren-9-ylphenyl)-N-phenyl-3'-(5,6,7,8-tetrahydronaphthalen-1-yl)-9,9'-spirobi[fluorene]-2'-amine

N-(4-phenanthren-9-ylphenyl)-N-phenyl-3'-(5,6,7,8-tetrahydronaphthalen-1-yl)-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 170447865) has the molecular formula C61H43N and a molecular weight of 790.02 g/mol. Its IUPAC name is N-(4-phenanthren-9-ylphenyl)-N-phenyl-3'-(5,6,7,8-tetrahydronaphthalen-1-yl)-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

• Compound Name: N-(4-phenanthren-9-ylphenyl)-N-phenyl-3'-(5,6,7,8-tetrahydronaphthalen-1-yl)-9,9'-spirobi[fluorene]-2'-amine
• PubChem CID: 170447865
• Molecular Formula: C61H43N
• Molecular Weight: 790.02 g/mol
• Exact Mass: 789.34
• IUPAC Name: N-(4-phenanthren-9-ylphenyl)-N-phenyl-3'-(5,6,7,8-tetrahydronaphthalen-1-yl)-9,9'-spirobi[fluorene]-2'-amine
• SMILES: c1ccc(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cc3c(cc2-c2cccc4c2CCCC4)-c2ccccc2C32c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C61H43N/c1-2-20-43(21-3-1)62(44-35-33-41(34-36-44)53-37-42-18-5-7-23-46(42)47-24-8-9-25-49(47)53)60-39-59-54(38-55(60)48-29-16-19-40-17-4-6-22-45(40)48)52-28-12-15-32-58(52)61(59)56-30-13-10-26-50(56)51-27-11-14-31-57(51)61/h1-3,5,7-16,18-21,23-39H,4,6,17,22H2
• InChIKey: SPHLCVUJBAPQCQ-UHFFFAOYSA-N
• XLogP: 16.02
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.02
LogP ≤ 5	16.02
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-phenanthren-9-ylphenyl)-N-phenyl-3'-(5,6,7,8-tetrahydronaphthalen-1-yl)-9,9'-spirobi[fluorene]-2'-amine?

The IUPAC name of N-(4-phenanthren-9-ylphenyl)-N-phenyl-3'-(5,6,7,8-tetrahydronaphthalen-1-yl)-9,9'-spirobi[fluorene]-2'-amine (CID 170447865) is N-(4-phenanthren-9-ylphenyl)-N-phenyl-3'-(5,6,7,8-tetrahydronaphthalen-1-yl)-9,9'-spirobi[fluorene]-2'-amine.

What is the SMILES notation for N-(4-phenanthren-9-ylphenyl)-N-phenyl-3'-(5,6,7,8-tetrahydronaphthalen-1-yl)-9,9'-spirobi[fluorene]-2'-amine?

The canonical SMILES for N-(4-phenanthren-9-ylphenyl)-N-phenyl-3'-(5,6,7,8-tetrahydronaphthalen-1-yl)-9,9'-spirobi[fluorene]-2'-amine is c1ccc(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cc3c(cc2-c2cccc4c2CCCC4)-c2ccccc2C32c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of N-(4-phenanthren-9-ylphenyl)-N-phenyl-3'-(5,6,7,8-tetrahydronaphthalen-1-yl)-9,9'-spirobi[fluorene]-2'-amine?

The InChIKey is SPHLCVUJBAPQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H43N/c1-2-20-43(21-3-1)62(44-35-33-41(34-36-44)53-37-42-18-5-7-23-46(42)47-24-8-9-25-49(47)53)60-39-59-54(38-55(60)48-29-16-19-40-17-4-6-22-45(40)48)52-28-12-15-32-58(52)61(59)56-30-13-10-26-50(56)51-27-11-14-31-57(51)61/h1-3,5,7-16,18-21,23-39H,4,6,17,22H2.

What are the key properties of N-(4-phenanthren-9-ylphenyl)-N-phenyl-3'-(5,6,7,8-tetrahydronaphthalen-1-yl)-9,9'-spirobi[fluorene]-2'-amine?

N-(4-phenanthren-9-ylphenyl)-N-phenyl-3'-(5,6,7,8-tetrahydronaphthalen-1-yl)-9,9'-spirobi[fluorene]-2'-amine has a molecular weight of 790.02 g/mol, XLogP of 16.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-phenanthren-9-ylphenyl)-N-phenyl-3'-(5,6,7,8-tetrahydronaphthalen-1-yl)-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 170447865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).