N-(9,9-diphenylfluoren-3-yl)-N-(4-phenanthren-3-ylphenyl)-9,9'-spirobi[fluorene]-4-amine

C70H45N — CID 121423713

About N-(9,9-diphenylfluoren-3-yl)-N-(4-phenanthren-3-ylphenyl)-9,9'-spirobi[fluorene]-4-amine

N-(9,9-diphenylfluoren-3-yl)-N-(4-phenanthren-3-ylphenyl)-9,9'-spirobi[fluorene]-4-amine (PubChem CID 121423713) has the molecular formula C70H45N and a molecular weight of 900.14 g/mol. Its IUPAC name is N-(9,9-diphenylfluoren-3-yl)-N-(4-phenanthren-3-ylphenyl)-9,9'-spirobi[fluorene]-4-amine.

Molecular Properties

• Compound Name: N-(9,9-diphenylfluoren-3-yl)-N-(4-phenanthren-3-ylphenyl)-9,9'-spirobi[fluorene]-4-amine
• PubChem CID: 121423713
• Molecular Formula: C70H45N
• Molecular Weight: 900.14 g/mol
• Exact Mass: 899.36
• IUPAC Name: N-(9,9-diphenylfluoren-3-yl)-N-(4-phenanthren-3-ylphenyl)-9,9'-spirobi[fluorene]-4-amine
• SMILES: c1ccc(C2(c3ccccc3)c3ccccc3-c3cc(N(c4ccc(-c5ccc6ccc7ccccc7c6c5)cc4)c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)ccc32)cc1
• InChI: InChI=1S/C70H45N/c1-3-19-50(20-4-1)69(51-21-5-2-6-22-51)61-28-13-11-26-57(61)60-45-53(42-43-65(60)69)71(52-40-38-46(39-41-52)49-37-36-48-35-34-47-18-7-8-23-54(47)59(48)44-49)67-33-17-32-66-68(67)58-27-12-16-31-64(58)70(66)62-29-14-9-24-55(62)56-25-10-15-30-63(56)70/h1-45H
• InChIKey: CTCOVNOOXNHQSH-UHFFFAOYSA-N
• XLogP: 17.84
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.14
LogP ≤ 5	17.84
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-(9,9-diphenylfluoren-3-yl)-N-(4-phenanthren-3-ylphenyl)-9,9'-spirobi[fluorene]-4-amine?

The IUPAC name of N-(9,9-diphenylfluoren-3-yl)-N-(4-phenanthren-3-ylphenyl)-9,9'-spirobi[fluorene]-4-amine (CID 121423713) is N-(9,9-diphenylfluoren-3-yl)-N-(4-phenanthren-3-ylphenyl)-9,9'-spirobi[fluorene]-4-amine.

What is the SMILES notation for N-(9,9-diphenylfluoren-3-yl)-N-(4-phenanthren-3-ylphenyl)-9,9'-spirobi[fluorene]-4-amine?

The canonical SMILES for N-(9,9-diphenylfluoren-3-yl)-N-(4-phenanthren-3-ylphenyl)-9,9'-spirobi[fluorene]-4-amine is c1ccc(C2(c3ccccc3)c3ccccc3-c3cc(N(c4ccc(-c5ccc6ccc7ccccc7c6c5)cc4)c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)ccc32)cc1.

What is the InChIKey of N-(9,9-diphenylfluoren-3-yl)-N-(4-phenanthren-3-ylphenyl)-9,9'-spirobi[fluorene]-4-amine?

The InChIKey is CTCOVNOOXNHQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H45N/c1-3-19-50(20-4-1)69(51-21-5-2-6-22-51)61-28-13-11-26-57(61)60-45-53(42-43-65(60)69)71(52-40-38-46(39-41-52)49-37-36-48-35-34-47-18-7-8-23-54(47)59(48)44-49)67-33-17-32-66-68(67)58-27-12-16-31-64(58)70(66)62-29-14-9-24-55(62)56-25-10-15-30-63(56)70/h1-45H.

What are the key properties of N-(9,9-diphenylfluoren-3-yl)-N-(4-phenanthren-3-ylphenyl)-9,9'-spirobi[fluorene]-4-amine?

N-(9,9-diphenylfluoren-3-yl)-N-(4-phenanthren-3-ylphenyl)-9,9'-spirobi[fluorene]-4-amine has a molecular weight of 900.14 g/mol, XLogP of 17.84, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-diphenylfluoren-3-yl)-N-(4-phenanthren-3-ylphenyl)-9,9'-spirobi[fluorene]-4-amine is sourced from PubChem (CID 121423713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).