N-[2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine

C67H71N — CID 174308706

About N-[2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine

N-[2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine (PubChem CID 174308706) has the molecular formula C67H71N and a molecular weight of 890.31 g/mol. Its IUPAC name is N-[2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine.

Molecular Properties

• Compound Name: N-[2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine
• PubChem CID: 174308706
• Molecular Formula: C67H71N
• Molecular Weight: 890.31 g/mol
• Exact Mass: 889.56
• IUPAC Name: N-[2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine
• SMILES: CC(C)(C)c1cc(-c2cc(C(C)(C)C)ccc2-c2ccccc2N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3c(c2)C2(c4ccccc4-3)C3CC4CC(C3)CC2C4)cc(C(C)(C)C)c1
• InChI: InChI=1S/C67H71N/c1-63(2,3)44-24-27-51(57(38-44)43-35-45(64(4,5)6)37-46(36-43)65(7,8)9)56-20-14-17-23-62(56)68(49-25-28-54-52-18-12-15-21-58(52)66(10,11)60(54)39-49)50-26-29-55-53-19-13-16-22-59(53)67(61(55)40-50)47-31-41-30-42(33-47)34-48(67)32-41/h12-29,35-42,47-48H,30-34H2,1-11H3
• InChIKey: HUFYHHDAJWNCRX-UHFFFAOYSA-N
• XLogP: 18.41
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.31
LogP ≤ 5	18.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine?

The IUPAC name of N-[2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine (CID 174308706) is N-[2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine.

What is the SMILES notation for N-[2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine?

The canonical SMILES for N-[2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine is CC(C)(C)c1cc(-c2cc(C(C)(C)C)ccc2-c2ccccc2N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3c(c2)C2(c4ccccc4-3)C3CC4CC(C3)CC2C4)cc(C(C)(C)C)c1.

What is the InChIKey of N-[2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine?

The InChIKey is HUFYHHDAJWNCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H71N/c1-63(2,3)44-24-27-51(57(38-44)43-35-45(64(4,5)6)37-46(36-43)65(7,8)9)56-20-14-17-23-62(56)68(49-25-28-54-52-18-12-15-21-58(52)66(10,11)60(54)39-49)50-26-29-55-53-19-13-16-22-59(53)67(61(55)40-50)47-31-41-30-42(33-47)34-48(67)32-41/h12-29,35-42,47-48H,30-34H2,1-11H3.

What are the key properties of N-[2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine?

N-[2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine has a molecular weight of 890.31 g/mol, XLogP of 18.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine is sourced from PubChem (CID 174308706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).