N-(3,5-diphenylphenyl)-5,5,8,8-tetramethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine

C60H57NS — CID 176595532

About N-(3,5-diphenylphenyl)-5,5,8,8-tetramethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine

N-(3,5-diphenylphenyl)-5,5,8,8-tetramethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine (PubChem CID 176595532) has the molecular formula C60H57NS and a molecular weight of 824.19 g/mol. Its IUPAC name is N-(3,5-diphenylphenyl)-5,5,8,8-tetramethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine.

Molecular Properties

• Compound Name: N-(3,5-diphenylphenyl)-5,5,8,8-tetramethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine
• PubChem CID: 176595532
• Molecular Formula: C60H57NS
• Molecular Weight: 824.19 g/mol
• Exact Mass: 823.42
• IUPAC Name: N-(3,5-diphenylphenyl)-5,5,8,8-tetramethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine
• SMILES: CC1(C)CCC(C)(C)c2cc(N(c3ccc(-c4ccc5c(c4)C4(c6ccccc6S5)C5CC6CC(C5)CC4C6)cc3)c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc21
• InChI: InChI=1S/C60H57NS/c1-58(2)27-28-59(3,4)54-38-50(24-25-52(54)58)61(51-35-45(41-13-7-5-8-14-41)34-46(36-51)42-15-9-6-10-16-42)49-22-19-43(20-23-49)44-21-26-57-55(37-44)60(53-17-11-12-18-56(53)62-57)47-30-39-29-40(32-47)33-48(60)31-39/h5-26,34-40,47-48H,27-33H2,1-4H3
• InChIKey: RQCIVCRQWCIAIR-UHFFFAOYSA-N
• XLogP: 16.71
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.19
LogP ≤ 5	16.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-(3,5-diphenylphenyl)-5,5,8,8-tetramethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine?

The IUPAC name of N-(3,5-diphenylphenyl)-5,5,8,8-tetramethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine (CID 176595532) is N-(3,5-diphenylphenyl)-5,5,8,8-tetramethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine.

What is the SMILES notation for N-(3,5-diphenylphenyl)-5,5,8,8-tetramethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine?

The canonical SMILES for N-(3,5-diphenylphenyl)-5,5,8,8-tetramethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine is CC1(C)CCC(C)(C)c2cc(N(c3ccc(-c4ccc5c(c4)C4(c6ccccc6S5)C5CC6CC(C5)CC4C6)cc3)c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc21.

What is the InChIKey of N-(3,5-diphenylphenyl)-5,5,8,8-tetramethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine?

The InChIKey is RQCIVCRQWCIAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H57NS/c1-58(2)27-28-59(3,4)54-38-50(24-25-52(54)58)61(51-35-45(41-13-7-5-8-14-41)34-46(36-51)42-15-9-6-10-16-42)49-22-19-43(20-23-49)44-21-26-57-55(37-44)60(53-17-11-12-18-56(53)62-57)47-30-39-29-40(32-47)33-48(60)31-39/h5-26,34-40,47-48H,27-33H2,1-4H3.

What are the key properties of N-(3,5-diphenylphenyl)-5,5,8,8-tetramethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine?

N-(3,5-diphenylphenyl)-5,5,8,8-tetramethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine has a molecular weight of 824.19 g/mol, XLogP of 16.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-diphenylphenyl)-5,5,8,8-tetramethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine is sourced from PubChem (CID 176595532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).