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

C57H57NS — CID 176594745

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

N-(9,9-dimethylfluoren-2-yl)-2'-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine (PubChem CID 176594745) has the molecular formula C57H57NS and a molecular weight of 788.16 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-2'-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-2-yl)-2'-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine
• PubChem CID: 176594745
• Molecular Formula: C57H57NS
• Molecular Weight: 788.16 g/mol
• Exact Mass: 787.42
• IUPAC Name: N-(9,9-dimethylfluoren-2-yl)-2'-phenyl-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(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3cc(-c4ccccc4)cc4c3Sc3ccccc3C43C4CC5CC(C4)CC3C5)cccc21
• InChI: InChI=1S/C57H57NS/c1-54(2)25-26-55(3,4)52-46(54)20-14-21-49(52)58(41-23-24-43-42-17-10-11-18-44(42)56(5,6)47(43)34-41)50-33-38(37-15-8-7-9-16-37)32-48-53(50)59-51-22-13-12-19-45(51)57(48)39-28-35-27-36(30-39)31-40(57)29-35/h7-24,32-36,39-40H,25-31H2,1-6H3
• InChIKey: YLXIWIYTZISEOG-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.16
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-2'-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine (CID 176594745) is N-(9,9-dimethylfluoren-2-yl)-2'-phenyl-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-(9,9-dimethylfluoren-2-yl)-2'-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine?

The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-2'-phenyl-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(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3cc(-c4ccccc4)cc4c3Sc3ccccc3C43C4CC5CC(C4)CC3C5)cccc21.

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

The InChIKey is YLXIWIYTZISEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H57NS/c1-54(2)25-26-55(3,4)52-46(54)20-14-21-49(52)58(41-23-24-43-42-17-10-11-18-44(42)56(5,6)47(43)34-41)50-33-38(37-15-8-7-9-16-37)32-48-53(50)59-51-22-13-12-19-45(51)57(48)39-28-35-27-36(30-39)31-40(57)29-35/h7-24,32-36,39-40H,25-31H2,1-6H3.

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

N-(9,9-dimethylfluoren-2-yl)-2'-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine has a molecular weight of 788.16 g/mol, XLogP of 15.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethylfluoren-2-yl)-2'-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine is sourced from PubChem (CID 176594745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).