N-[2-(4-tert-butylphenyl)phenyl]-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine

C62H55N — CID 170218009

About N-[2-(4-tert-butylphenyl)phenyl]-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine

N-[2-(4-tert-butylphenyl)phenyl]-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine (PubChem CID 170218009) has the molecular formula C62H55N and a molecular weight of 814.13 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)phenyl]-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine.

Molecular Properties

• Compound Name: N-[2-(4-tert-butylphenyl)phenyl]-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
• PubChem CID: 170218009
• Molecular Formula: C62H55N
• Molecular Weight: 814.13 g/mol
• Exact Mass: 813.43
• IUPAC Name: N-[2-(4-tert-butylphenyl)phenyl]-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
• SMILES: CC(C)(C)c1ccc(-c2ccccc2N(c2ccc(-c3ccccc3-c3cccc4c3C(C)(C)c3ccccc3-4)cc2)c2ccc3c(c2)C2(CC4CCC2C4)c2ccccc2-3)cc1
• InChI: InChI=1S/C62H55N/c1-60(2,3)43-31-26-42(27-32-43)48-16-10-13-24-58(48)63(46-35-36-52-50-18-9-12-23-56(50)62(57(52)38-46)39-40-25-30-44(62)37-40)45-33-28-41(29-34-45)47-15-6-7-17-49(47)53-20-14-21-54-51-19-8-11-22-55(51)61(4,5)59(53)54/h6-24,26-29,31-36,38,40,44H,25,30,37,39H2,1-5H3
• InChIKey: FGUFCRKEMTUDDR-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.13
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)phenyl]-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine?

The IUPAC name of N-[2-(4-tert-butylphenyl)phenyl]-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine (CID 170218009) is N-[2-(4-tert-butylphenyl)phenyl]-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine.

What is the SMILES notation for N-[2-(4-tert-butylphenyl)phenyl]-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine?

The canonical SMILES for N-[2-(4-tert-butylphenyl)phenyl]-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine is CC(C)(C)c1ccc(-c2ccccc2N(c2ccc(-c3ccccc3-c3cccc4c3C(C)(C)c3ccccc3-4)cc2)c2ccc3c(c2)C2(CC4CCC2C4)c2ccccc2-3)cc1.

What is the InChIKey of N-[2-(4-tert-butylphenyl)phenyl]-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine?

The InChIKey is FGUFCRKEMTUDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H55N/c1-60(2,3)43-31-26-42(27-32-43)48-16-10-13-24-58(48)63(46-35-36-52-50-18-9-12-23-56(50)62(57(52)38-46)39-40-25-30-44(62)37-40)45-33-28-41(29-34-45)47-15-6-7-17-49(47)53-20-14-21-54-51-19-8-11-22-55(51)61(4,5)59(53)54/h6-24,26-29,31-36,38,40,44H,25,30,37,39H2,1-5H3.

What are the key properties of N-[2-(4-tert-butylphenyl)phenyl]-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine?

N-[2-(4-tert-butylphenyl)phenyl]-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine has a molecular weight of 814.13 g/mol, XLogP of 16.85, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-tert-butylphenyl)phenyl]-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine is sourced from PubChem (CID 170218009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).