N-(9,9'-spirobi[fluorene]-4-yl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine

C68H41N — CID 130309031

About N-(9,9'-spirobi[fluorene]-4-yl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine

N-(9,9'-spirobi[fluorene]-4-yl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine (PubChem CID 130309031) has the molecular formula C68H41N and a molecular weight of 872.08 g/mol. Its IUPAC name is N-(9,9'-spirobi[fluorene]-4-yl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

• Compound Name: N-(9,9'-spirobi[fluorene]-4-yl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine
• PubChem CID: 130309031
• Molecular Formula: C68H41N
• Molecular Weight: 872.08 g/mol
• Exact Mass: 871.32
• IUPAC Name: N-(9,9'-spirobi[fluorene]-4-yl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N(c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)c3cccc4c5ccccc5c5ccccc5c34)cc21
• InChI: InChI=1S/C68H41N/c1-2-20-45-43(19-1)44-21-3-4-27-52(44)65-53(45)29-17-37-63(65)69(42-39-40-51-50-26-9-15-34-59(50)68(62(51)41-42)57-32-13-7-24-48(57)49-25-8-14-33-58(49)68)64-38-18-36-61-66(64)54-28-10-16-35-60(54)67(61)55-30-11-5-22-46(55)47-23-6-12-31-56(47)67/h1-41H
• InChIKey: BFGUFEYMSMYVLZ-UHFFFAOYSA-N
• XLogP: 17.30
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.08
LogP ≤ 5	17.30
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'-spirobi[fluorene]-4-yl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine?

The IUPAC name of N-(9,9'-spirobi[fluorene]-4-yl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine (CID 130309031) is N-(9,9'-spirobi[fluorene]-4-yl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine.

What is the SMILES notation for N-(9,9'-spirobi[fluorene]-4-yl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine?

The canonical SMILES for N-(9,9'-spirobi[fluorene]-4-yl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N(c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)c3cccc4c5ccccc5c5ccccc5c34)cc21.

What is the InChIKey of N-(9,9'-spirobi[fluorene]-4-yl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine?

The InChIKey is BFGUFEYMSMYVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H41N/c1-2-20-45-43(19-1)44-21-3-4-27-52(44)65-53(45)29-17-37-63(65)69(42-39-40-51-50-26-9-15-34-59(50)68(62(51)41-42)57-32-13-7-24-48(57)49-25-8-14-33-58(49)68)64-38-18-36-61-66(64)54-28-10-16-35-60(54)67(61)55-30-11-5-22-46(55)47-23-6-12-31-56(47)67/h1-41H.

What are the key properties of N-(9,9'-spirobi[fluorene]-4-yl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine?

N-(9,9'-spirobi[fluorene]-4-yl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 872.08 g/mol, XLogP of 17.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9'-spirobi[fluorene]-4-yl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 130309031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).