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

C54H53NS — CID 176594808

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

5,5,8,8-tetramethyl-N-(2-phenylphenyl)-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine (PubChem CID 176594808) has the molecular formula C54H53NS and a molecular weight of 748.09 g/mol. Its IUPAC name is 5,5,8,8-tetramethyl-N-(2-phenylphenyl)-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine.

Molecular Properties

• Compound Name: 5,5,8,8-tetramethyl-N-(2-phenylphenyl)-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine
• PubChem CID: 176594808
• Molecular Formula: C54H53NS
• Molecular Weight: 748.09 g/mol
• Exact Mass: 747.39
• IUPAC Name: 5,5,8,8-tetramethyl-N-(2-phenylphenyl)-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)c3ccccc3-c3ccccc3)ccc21
• InChI: InChI=1S/C54H53NS/c1-52(2)26-27-53(3,4)47-34-43(23-24-45(47)52)55(49-16-10-8-14-44(49)38-12-6-5-7-13-38)42-21-18-37(19-22-42)39-20-25-51-48(33-39)54(46-15-9-11-17-50(46)56-51)40-29-35-28-36(31-40)32-41(54)30-35/h5-25,33-36,40-41H,26-32H2,1-4H3
• InChIKey: QPWGIHALZUCUPP-UHFFFAOYSA-N
• XLogP: 15.05
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.09
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 5,5,8,8-tetramethyl-N-(2-phenylphenyl)-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine (CID 176594808) is 5,5,8,8-tetramethyl-N-(2-phenylphenyl)-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine.

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

The canonical SMILES for 5,5,8,8-tetramethyl-N-(2-phenylphenyl)-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)c3ccccc3-c3ccccc3)ccc21.

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

The InChIKey is QPWGIHALZUCUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H53NS/c1-52(2)26-27-53(3,4)47-34-43(23-24-45(47)52)55(49-16-10-8-14-44(49)38-12-6-5-7-13-38)42-21-18-37(19-22-42)39-20-25-51-48(33-39)54(46-15-9-11-17-50(46)56-51)40-29-35-28-36(31-40)32-41(54)30-35/h5-25,33-36,40-41H,26-32H2,1-4H3.

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

5,5,8,8-tetramethyl-N-(2-phenylphenyl)-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine has a molecular weight of 748.09 g/mol, XLogP of 15.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,8,8-tetramethyl-N-(2-phenylphenyl)-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine is sourced from PubChem (CID 176594808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).