N-naphthalen-1-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine

C46H47NS — CID 176595663

About N-naphthalen-1-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine

N-naphthalen-1-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine (PubChem CID 176595663) has the molecular formula C46H47NS and a molecular weight of 645.96 g/mol. Its IUPAC name is N-naphthalen-1-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine.

Molecular Properties

• Compound Name: N-naphthalen-1-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine
• PubChem CID: 176595663
• Molecular Formula: C46H47NS
• Molecular Weight: 645.96 g/mol
• Exact Mass: 645.34
• IUPAC Name: N-naphthalen-1-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine
• SMILES: CC1(C)CCC(C)(C)c2cc(N(c3ccc4c(c3)C3(c5ccccc5S4)C4CC5CC(C4)CC3C5)c3cccc4ccccc34)ccc21
• InChI: InChI=1S/C46H47NS/c1-44(2)20-21-45(3,4)39-27-34(16-18-37(39)44)47(41-14-9-11-31-10-5-6-12-36(31)41)35-17-19-43-40(28-35)46(38-13-7-8-15-42(38)48-43)32-23-29-22-30(25-32)26-33(46)24-29/h5-19,27-30,32-33H,20-26H2,1-4H3
• InChIKey: UEHFOQWUQFOWHT-UHFFFAOYSA-N
• XLogP: 12.87
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.96
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine?

The IUPAC name of N-naphthalen-1-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine (CID 176595663) is N-naphthalen-1-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine.

What is the SMILES notation for N-naphthalen-1-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine?

The canonical SMILES for N-naphthalen-1-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine is CC1(C)CCC(C)(C)c2cc(N(c3ccc4c(c3)C3(c5ccccc5S4)C4CC5CC(C4)CC3C5)c3cccc4ccccc34)ccc21.

What is the InChIKey of N-naphthalen-1-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine?

The InChIKey is UEHFOQWUQFOWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47NS/c1-44(2)20-21-45(3,4)39-27-34(16-18-37(39)44)47(41-14-9-11-31-10-5-6-12-36(31)41)35-17-19-43-40(28-35)46(38-13-7-8-15-42(38)48-43)32-23-29-22-30(25-32)26-33(46)24-29/h5-19,27-30,32-33H,20-26H2,1-4H3.

What are the key properties of N-naphthalen-1-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine?

N-naphthalen-1-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine has a molecular weight of 645.96 g/mol, XLogP of 12.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-1-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine is sourced from PubChem (CID 176595663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).