N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine

C68H49N — CID 170217847

About N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine

N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine (PubChem CID 170217847) has the molecular formula C68H49N and a molecular weight of 880.15 g/mol. Its IUPAC name is N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine.

Molecular Properties

• Compound Name: N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine
• PubChem CID: 170217847
• Molecular Formula: C68H49N
• Molecular Weight: 880.15 g/mol
• Exact Mass: 879.39
• IUPAC Name: N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine
• SMILES: CC1(C)c2ccccc2-c2cccc(-c3ccccc3-c3ccc(N(c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4ccc5c(c4)C4(CCc6ccccc64)c4ccccc4-5)cc3)c21
• InChI: InChI=1S/C68H49N/c1-67(2)63-28-13-10-24-57(63)60-26-15-25-59(66(60)67)54-21-7-6-18-51(54)44-30-34-48(35-31-44)69(49-36-32-45(33-37-49)61-42-47-17-3-5-19-52(47)53-20-8-9-22-55(53)61)50-38-39-58-56-23-11-14-29-64(56)68(65(58)43-50)41-40-46-16-4-12-27-62(46)68/h3-39,42-43H,40-41H2,1-2H3
• InChIKey: SVXJVGFSRYMBQY-UHFFFAOYSA-N
• XLogP: 18.03
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.15
LogP ≤ 5	18.03
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-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine?

The IUPAC name of N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine (CID 170217847) is N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine.

What is the SMILES notation for N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine?

The canonical SMILES for N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine is CC1(C)c2ccccc2-c2cccc(-c3ccccc3-c3ccc(N(c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4ccc5c(c4)C4(CCc6ccccc64)c4ccccc4-5)cc3)c21.

What is the InChIKey of N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine?

The InChIKey is SVXJVGFSRYMBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H49N/c1-67(2)63-28-13-10-24-57(63)60-26-15-25-59(66(60)67)54-21-7-6-18-51(54)44-30-34-48(35-31-44)69(49-36-32-45(33-37-49)61-42-47-17-3-5-19-52(47)53-20-8-9-22-55(53)61)50-38-39-58-56-23-11-14-29-64(56)68(65(58)43-50)41-40-46-16-4-12-27-62(46)68/h3-39,42-43H,40-41H2,1-2H3.

What are the key properties of N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine?

N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine has a molecular weight of 880.15 g/mol, XLogP of 18.03, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine is sourced from PubChem (CID 170217847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).