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

C74H49N — CID 138729326

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

3'-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-naphthalen-1-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 138729326) has the molecular formula C74H49N and a molecular weight of 952.21 g/mol. Its IUPAC name is 3'-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-naphthalen-1-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

• Compound Name: 3'-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-naphthalen-1-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• PubChem CID: 138729326
• Molecular Formula: C74H49N
• Molecular Weight: 952.21 g/mol
• Exact Mass: 951.39
• IUPAC Name: 3'-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-naphthalen-1-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4cc5c(cc4N(c4ccc6c7ccccc7c7ccccc7c6c4)c4cccc6ccccc46)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc3)cc21
• InChI: InChI=1S/C74H49N/c1-73(2)65-29-13-9-25-57(65)61-40-38-49(42-69(61)73)46-34-36-48(37-35-46)62-44-64-60-28-12-16-32-68(60)74(66-30-14-10-26-58(66)59-27-11-15-31-67(59)74)70(64)45-72(62)75(71-33-17-19-47-18-3-4-20-51(47)71)50-39-41-56-54-23-6-5-21-52(54)53-22-7-8-24-55(53)63(56)43-50/h3-45H,1-2H3
• InChIKey: GEZSXLBMGDMPDV-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'-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-naphthalen-1-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The IUPAC name of 3'-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-naphthalen-1-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (CID 138729326) is 3'-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-naphthalen-1-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

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

The canonical SMILES for 3'-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-naphthalen-1-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4cc5c(cc4N(c4ccc6c7ccccc7c7ccccc7c6c4)c4cccc6ccccc46)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc3)cc21.

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

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

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

3'-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-naphthalen-1-yl-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'-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-naphthalen-1-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 138729326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).