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

C74H49N — CID 138729312

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

3'-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 138729312) has the molecular formula C74H49N and a molecular weight of 952.21 g/mol. Its IUPAC name is 3'-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

• Compound Name: 3'-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• PubChem CID: 138729312
• Molecular Formula: C74H49N
• Molecular Weight: 952.21 g/mol
• Exact Mass: 951.39
• IUPAC Name: 3'-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cc4c(cc3N(c3ccc(-c5ccc6ccccc6c5)cc3)c3ccc5c6ccccc6c6ccccc6c5c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc21
• InChI: InChI=1S/C74H49N/c1-73(2)66-27-13-9-23-58(66)62-39-35-50(42-70(62)73)63-44-65-61-26-12-16-30-69(61)74(67-28-14-10-24-59(67)60-25-11-15-29-68(60)74)71(65)45-72(63)75(51-36-33-47(34-37-51)49-32-31-46-17-3-4-18-48(46)41-49)52-38-40-57-55-21-6-5-19-53(55)54-20-7-8-22-56(54)64(57)43-52/h3-45H,1-2H3
• InChIKey: PCDRVBBHAYYCRR-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 3'-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The IUPAC name of 3'-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (CID 138729312) is 3'-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

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

The canonical SMILES for 3'-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is CC1(C)c2ccccc2-c2ccc(-c3cc4c(cc3N(c3ccc(-c5ccc6ccccc6c5)cc3)c3ccc5c6ccccc6c6ccccc6c5c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc21.

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

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

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

3'-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-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 3'-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 138729312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).