N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine

C48H49NS — CID 176596086

About N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine

N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine (PubChem CID 176596086) has the molecular formula C48H49NS and a molecular weight of 671.99 g/mol. Its IUPAC name is N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine.

Molecular Properties

• Compound Name: N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine
• PubChem CID: 176596086
• Molecular Formula: C48H49NS
• Molecular Weight: 671.99 g/mol
• Exact Mass: 671.36
• IUPAC Name: N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine
• SMILES: CC1(C)CCC(C)(C)c2c(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3Sc3ccccc3C43C4CC5CC(C4)CC3C5)cccc21
• InChI: InChI=1S/C48H49NS/c1-46(2)24-25-47(3,4)44-39(46)15-10-17-41(44)49(37-22-20-34(21-23-37)33-12-6-5-7-13-33)42-18-11-16-40-45(42)50-43-19-9-8-14-38(43)48(40)35-27-31-26-32(29-35)30-36(48)28-31/h5-23,31-32,35-36H,24-30H2,1-4H3
• InChIKey: CDGMGNMBBFAPIM-UHFFFAOYSA-N
• XLogP: 13.38
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.99
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine?

The IUPAC name of N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine (CID 176596086) is N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine.

What is the SMILES notation for N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine?

The canonical SMILES for N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine is CC1(C)CCC(C)(C)c2c(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3Sc3ccccc3C43C4CC5CC(C4)CC3C5)cccc21.

What is the InChIKey of N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine?

The InChIKey is CDGMGNMBBFAPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49NS/c1-46(2)24-25-47(3,4)44-39(46)15-10-17-41(44)49(37-22-20-34(21-23-37)33-12-6-5-7-13-33)42-18-11-16-40-45(42)50-43-19-9-8-14-38(43)48(40)35-27-31-26-32(29-35)30-36(48)28-31/h5-23,31-32,35-36H,24-30H2,1-4H3.

What are the key properties of N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine?

N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine has a molecular weight of 671.99 g/mol, XLogP of 13.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine is sourced from PubChem (CID 176596086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).