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

C₅₈H₄₇N — CID 177124721

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

N-[4-[2-(1-deuteriocyclohexyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2-amine (PubChem CID 177124721) has the molecular formula C₅₈H₄₇N and a molecular weight of 759.03 g/mol. Its IUPAC name is N-[4-[2-(1-deuteriocyclohexyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

• Compound Name: N-[4-[2-(1-deuteriocyclohexyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2-amine
• PubChem CID: 177124721
• Molecular Formula: C₅₈H₄₇N
• Molecular Weight: 759.03 g/mol
• Exact Mass: 758.38
• IUPAC Name: N-[4-[2-(1-deuteriocyclohexyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2-amine
• SMILES: [2H]C1(c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)CCCCC1
• InChI: InChI=1S/C58H47N/c1-57(2)51-24-12-8-20-45(51)49-34-32-41(36-55(49)57)59(40-30-28-39(29-31-40)44-19-7-6-18-43(44)38-16-4-3-5-17-38)42-33-35-50-48-23-11-15-27-54(48)58(56(50)37-42)52-25-13-9-21-46(52)47-22-10-14-26-53(47)58/h6-15,18-38H,3-5,16-17H2,1-2H3/i38D
• InChIKey: XDSFISOYDBXDFB-WKBHQJRHSA-N
• XLogP: 15.52
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.03
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1-deuteriocyclohexyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2-amine?

The IUPAC name of N-[4-[2-(1-deuteriocyclohexyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2-amine (CID 177124721) is N-[4-[2-(1-deuteriocyclohexyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2-amine.

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

The canonical SMILES for N-[4-[2-(1-deuteriocyclohexyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2-amine is [2H]C1(c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)CCCCC1.

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

The InChIKey is XDSFISOYDBXDFB-WKBHQJRHSA-N. The full InChI is InChI=1S/C58H47N/c1-57(2)51-24-12-8-20-45(51)49-34-32-41(36-55(49)57)59(40-30-28-39(29-31-40)44-19-7-6-18-43(44)38-16-4-3-5-17-38)42-33-35-50-48-23-11-15-27-54(48)58(56(50)37-42)52-25-13-9-21-46(52)47-22-10-14-26-53(47)58/h6-15,18-38H,3-5,16-17H2,1-2H3/i38D.

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

N-[4-[2-(1-deuteriocyclohexyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 759.03 g/mol, XLogP of 15.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(1-deuteriocyclohexyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 177124721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177124721 — identifiers, structure, computed properties (public domain)

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