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

C73H51N — CID 138729362

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

N-(9,9-dimethylfluoren-1-yl)-3'-(9,9-dimethylfluoren-3-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 138729362) has the molecular formula C73H51N and a molecular weight of 942.22 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-1-yl)-3'-(9,9-dimethylfluoren-3-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-1-yl)-3'-(9,9-dimethylfluoren-3-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• PubChem CID: 138729362
• Molecular Formula: C73H51N
• Molecular Weight: 942.22 g/mol
• Exact Mass: 941.40
• IUPAC Name: N-(9,9-dimethylfluoren-1-yl)-3'-(9,9-dimethylfluoren-3-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• SMILES: CC1(C)c2ccccc2-c2cc(-c3cc4c(cc3N(c3ccc5c6ccccc6c6ccccc6c5c3)c3cccc5c3C(C)(C)c3ccccc3-5)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)ccc21
• InChI: InChI=1S/C73H51N/c1-71(2)61-30-14-10-27-54(61)59-40-44(36-39-63(59)71)57-42-60-55-28-13-18-34-66(55)73(64-32-16-11-24-51(64)52-25-12-17-33-65(52)73)67(60)43-69(57)74(68-35-19-29-56-53-26-9-15-31-62(53)72(3,4)70(56)68)45-37-38-50-48-22-6-5-20-46(48)47-21-7-8-23-49(47)58(50)41-45/h5-43H,1-4H3
• InChIKey: ICZLLASMIQPYLG-UHFFFAOYSA-N
• XLogP: 19.24
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.22
LogP ≤ 5	19.24
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'-(9,9-dimethylfluoren-3-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The IUPAC name of N-(9,9-dimethylfluoren-1-yl)-3'-(9,9-dimethylfluoren-3-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (CID 138729362) is N-(9,9-dimethylfluoren-1-yl)-3'-(9,9-dimethylfluoren-3-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

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

The canonical SMILES for N-(9,9-dimethylfluoren-1-yl)-3'-(9,9-dimethylfluoren-3-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is CC1(C)c2ccccc2-c2cc(-c3cc4c(cc3N(c3ccc5c6ccccc6c6ccccc6c5c3)c3cccc5c3C(C)(C)c3ccccc3-5)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)ccc21.

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

The InChIKey is ICZLLASMIQPYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H51N/c1-71(2)61-30-14-10-27-54(61)59-40-44(36-39-63(59)71)57-42-60-55-28-13-18-34-66(55)73(64-32-16-11-24-51(64)52-25-12-17-33-65(52)73)67(60)43-69(57)74(68-35-19-29-56-53-26-9-15-31-62(53)72(3,4)70(56)68)45-37-38-50-48-22-6-5-20-46(48)47-21-7-8-23-49(47)58(50)41-45/h5-43H,1-4H3.

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

N-(9,9-dimethylfluoren-1-yl)-3'-(9,9-dimethylfluoren-3-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine has a molecular weight of 942.22 g/mol, XLogP of 19.24, 4 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'-(9,9-dimethylfluoren-3-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 138729362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).