N-phenanthren-9-yl-N-(4-phenylphenyl)-3'-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-amine

C65H51N — CID 170448552

About N-phenanthren-9-yl-N-(4-phenylphenyl)-3'-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-amine

N-phenanthren-9-yl-N-(4-phenylphenyl)-3'-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 170448552) has the molecular formula C65H51N and a molecular weight of 846.13 g/mol. Its IUPAC name is N-phenanthren-9-yl-N-(4-phenylphenyl)-3'-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

• Compound Name: N-phenanthren-9-yl-N-(4-phenylphenyl)-3'-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-amine
• PubChem CID: 170448552
• Molecular Formula: C65H51N
• Molecular Weight: 846.13 g/mol
• Exact Mass: 845.40
• IUPAC Name: N-phenanthren-9-yl-N-(4-phenylphenyl)-3'-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-amine
• SMILES: CC1(C)CCC(C)(C)c2cc(-c3cc4c(cc3N(c3ccc(-c5ccccc5)cc3)c3cc5ccccc5c5ccccc35)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)ccc21
• InChI: InChI=1S/C65H51N/c1-63(2)36-37-64(3,4)60-38-45(32-35-58(60)63)53-40-54-51-25-14-17-29-57(51)65(55-27-15-12-23-49(55)50-24-13-16-28-56(50)65)59(54)41-62(53)66(46-33-30-43(31-34-46)42-18-6-5-7-19-42)61-39-44-20-8-9-21-47(44)48-22-10-11-26-52(48)61/h5-35,38-41H,36-37H2,1-4H3
• InChIKey: NYDZOTHJMDJPOW-UHFFFAOYSA-N
• XLogP: 17.49
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.13
LogP ≤ 5	17.49
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-phenanthren-9-yl-N-(4-phenylphenyl)-3'-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-amine?

The IUPAC name of N-phenanthren-9-yl-N-(4-phenylphenyl)-3'-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-amine (CID 170448552) is N-phenanthren-9-yl-N-(4-phenylphenyl)-3'-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-amine.

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

The canonical SMILES for N-phenanthren-9-yl-N-(4-phenylphenyl)-3'-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-amine is CC1(C)CCC(C)(C)c2cc(-c3cc4c(cc3N(c3ccc(-c5ccccc5)cc3)c3cc5ccccc5c5ccccc35)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)ccc21.

What is the InChIKey of N-phenanthren-9-yl-N-(4-phenylphenyl)-3'-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-amine?

The InChIKey is NYDZOTHJMDJPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H51N/c1-63(2)36-37-64(3,4)60-38-45(32-35-58(60)63)53-40-54-51-25-14-17-29-57(51)65(55-27-15-12-23-49(55)50-24-13-16-28-56(50)65)59(54)41-62(53)66(46-33-30-43(31-34-46)42-18-6-5-7-19-42)61-39-44-20-8-9-21-47(44)48-22-10-11-26-52(48)61/h5-35,38-41H,36-37H2,1-4H3.

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

N-phenanthren-9-yl-N-(4-phenylphenyl)-3'-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-amine has a molecular weight of 846.13 g/mol, XLogP of 17.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenanthren-9-yl-N-(4-phenylphenyl)-3'-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 170448552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).