6-tert-butyl-8-(3,5-ditert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzofuran-4-amine

C67H69NO — CID 174313552

About 6-tert-butyl-8-(3,5-ditert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzofuran-4-amine

6-tert-butyl-8-(3,5-ditert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzofuran-4-amine (PubChem CID 174313552) has the molecular formula C67H69NO and a molecular weight of 904.29 g/mol. Its IUPAC name is 6-tert-butyl-8-(3,5-ditert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzofuran-4-amine.

Molecular Properties

• Compound Name: 6-tert-butyl-8-(3,5-ditert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzofuran-4-amine
• PubChem CID: 174313552
• Molecular Formula: C67H69NO
• Molecular Weight: 904.29 g/mol
• Exact Mass: 903.54
• IUPAC Name: 6-tert-butyl-8-(3,5-ditert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzofuran-4-amine
• SMILES: CC(C)(C)c1cc(-c2cc(C(C)(C)C)c3oc4c(N(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccc6c(c5)C5(c7ccccc7-6)C6CC7CC(C6)CC5C7)cccc4c3c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C67H69NO/c1-63(2,3)43-32-41(33-44(36-43)64(4,5)6)42-34-54-53-19-16-22-60(62(53)69-61(54)59(35-42)65(7,8)9)68(47-23-25-51-49-17-12-14-20-55(49)66(10,11)57(51)37-47)48-24-26-52-50-18-13-15-21-56(50)67(58(52)38-48)45-28-39-27-40(30-45)31-46(67)29-39/h12-26,32-40,45-46H,27-31H2,1-11H3
• InChIKey: SBTPUQCWIMGNBN-UHFFFAOYSA-N
• XLogP: 18.64
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.29
LogP ≤ 5	18.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-(3,5-ditert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzofuran-4-amine?

The IUPAC name of 6-tert-butyl-8-(3,5-ditert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzofuran-4-amine (CID 174313552) is 6-tert-butyl-8-(3,5-ditert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzofuran-4-amine.

What is the SMILES notation for 6-tert-butyl-8-(3,5-ditert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzofuran-4-amine?

The canonical SMILES for 6-tert-butyl-8-(3,5-ditert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzofuran-4-amine is CC(C)(C)c1cc(-c2cc(C(C)(C)C)c3oc4c(N(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccc6c(c5)C5(c7ccccc7-6)C6CC7CC(C6)CC5C7)cccc4c3c2)cc(C(C)(C)C)c1.

What is the InChIKey of 6-tert-butyl-8-(3,5-ditert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzofuran-4-amine?

The InChIKey is SBTPUQCWIMGNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H69NO/c1-63(2,3)43-32-41(33-44(36-43)64(4,5)6)42-34-54-53-19-16-22-60(62(53)69-61(54)59(35-42)65(7,8)9)68(47-23-25-51-49-17-12-14-20-55(49)66(10,11)57(51)37-47)48-24-26-52-50-18-13-15-21-56(50)67(58(52)38-48)45-28-39-27-40(30-45)31-46(67)29-39/h12-26,32-40,45-46H,27-31H2,1-11H3.

What are the key properties of 6-tert-butyl-8-(3,5-ditert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzofuran-4-amine?

6-tert-butyl-8-(3,5-ditert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzofuran-4-amine has a molecular weight of 904.29 g/mol, XLogP of 18.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-8-(3,5-ditert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzofuran-4-amine is sourced from PubChem (CID 174313552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).