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

C54H53NS — CID 176595825

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

6'-phenyl-N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine (PubChem CID 176595825) has the molecular formula C54H53NS and a molecular weight of 748.09 g/mol. Its IUPAC name is 6'-phenyl-N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine.

Molecular Properties

• Compound Name: 6'-phenyl-N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine
• PubChem CID: 176595825
• Molecular Formula: C54H53NS
• Molecular Weight: 748.09 g/mol
• Exact Mass: 747.39
• IUPAC Name: 6'-phenyl-N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine
• SMILES: CC1(C)CCC(C)(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3Sc3cc(-c5ccccc5)ccc3C43C4CC5CC(C4)CC3C5)ccc21
• InChI: InChI=1S/C54H53NS/c1-52(2)26-27-53(3,4)48-34-44(23-25-45(48)52)55(43-21-18-39(19-22-43)37-12-7-5-8-13-37)49-17-11-16-47-51(49)56-50-33-40(38-14-9-6-10-15-38)20-24-46(50)54(47)41-29-35-28-36(31-41)32-42(54)30-35/h5-25,33-36,41-42H,26-32H2,1-4H3
• InChIKey: BUNQLKMWKJVUIS-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 6'-phenyl-N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine?

The IUPAC name of 6'-phenyl-N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine (CID 176595825) is 6'-phenyl-N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine.

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

The canonical SMILES for 6'-phenyl-N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine is CC1(C)CCC(C)(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3Sc3cc(-c5ccccc5)ccc3C43C4CC5CC(C4)CC3C5)ccc21.

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

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

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

6'-phenyl-N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-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 6'-phenyl-N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine is sourced from PubChem (CID 176595825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).