N-(9,9-dimethylfluoren-1-yl)-3'-(4-naphthalen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine

C74H49N — CID 138729486

About N-(9,9-dimethylfluoren-1-yl)-3'-(4-naphthalen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine

N-(9,9-dimethylfluoren-1-yl)-3'-(4-naphthalen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 138729486) has the molecular formula C74H49N and a molecular weight of 952.21 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-1-yl)-3'-(4-naphthalen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-1-yl)-3'-(4-naphthalen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• PubChem CID: 138729486
• Molecular Formula: C74H49N
• Molecular Weight: 952.21 g/mol
• Exact Mass: 951.39
• IUPAC Name: N-(9,9-dimethylfluoren-1-yl)-3'-(4-naphthalen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• SMILES: CC1(C)c2ccccc2-c2cccc(N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cc4c(cc3-c3ccc(-c5cccc6ccccc56)cc3)-c3ccccc3C43c4ccccc4-c4ccccc43)c21
• InChI: InChI=1S/C74H49N/c1-73(2)65-32-13-9-28-59(65)61-31-18-36-70(72(61)73)75(49-41-42-56-54-24-6-5-22-52(54)53-23-7-8-25-55(53)63(56)43-49)71-45-69-64(44-62(71)48-39-37-47(38-40-48)51-30-17-20-46-19-3-4-21-50(46)51)60-29-12-16-35-68(60)74(69)66-33-14-10-26-57(66)58-27-11-15-34-67(58)74/h3-45H,1-2H3
• InChIKey: KRIHCJLGWGZAGL-UHFFFAOYSA-N
• XLogP: 19.75
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.21
LogP ≤ 5	19.75
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-dimethylfluoren-1-yl)-3'-(4-naphthalen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The IUPAC name of N-(9,9-dimethylfluoren-1-yl)-3'-(4-naphthalen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (CID 138729486) is N-(9,9-dimethylfluoren-1-yl)-3'-(4-naphthalen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

What is the SMILES notation for N-(9,9-dimethylfluoren-1-yl)-3'-(4-naphthalen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The canonical SMILES for N-(9,9-dimethylfluoren-1-yl)-3'-(4-naphthalen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is CC1(C)c2ccccc2-c2cccc(N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cc4c(cc3-c3ccc(-c5cccc6ccccc56)cc3)-c3ccccc3C43c4ccccc4-c4ccccc43)c21.

What is the InChIKey of N-(9,9-dimethylfluoren-1-yl)-3'-(4-naphthalen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The InChIKey is KRIHCJLGWGZAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H49N/c1-73(2)65-32-13-9-28-59(65)61-31-18-36-70(72(61)73)75(49-41-42-56-54-24-6-5-22-52(54)53-23-7-8-25-55(53)63(56)43-49)71-45-69-64(44-62(71)48-39-37-47(38-40-48)51-30-17-20-46-19-3-4-21-50(46)51)60-29-12-16-35-68(60)74(69)66-33-14-10-26-57(66)58-27-11-15-34-67(58)74/h3-45H,1-2H3.

What are the key properties of N-(9,9-dimethylfluoren-1-yl)-3'-(4-naphthalen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

N-(9,9-dimethylfluoren-1-yl)-3'-(4-naphthalen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine has a molecular weight of 952.21 g/mol, XLogP of 19.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethylfluoren-1-yl)-3'-(4-naphthalen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 138729486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).