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

C57H57NS — CID 176595987

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

9,9-dimethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-1'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)fluoren-2-amine (PubChem CID 176595987) has the molecular formula C57H57NS and a molecular weight of 788.16 g/mol. Its IUPAC name is 9,9-dimethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-1'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)fluoren-2-amine.

Molecular Properties

• Compound Name: 9,9-dimethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-1'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)fluoren-2-amine
• PubChem CID: 176595987
• Molecular Formula: C57H57NS
• Molecular Weight: 788.16 g/mol
• Exact Mass: 787.42
• IUPAC Name: 9,9-dimethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-1'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)fluoren-2-amine
• SMILES: CC1(C)CCC(C)(C)c2cc(N(c3ccc(-c4cccc5c4C4(c6ccccc6S5)C5CC6CC(C5)CC4C6)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)ccc21
• InChI: InChI=1S/C57H57NS/c1-54(2)26-27-55(3,4)50-34-42(23-25-47(50)54)58(41-22-24-45-44-12-7-8-14-46(44)56(5,6)49(45)33-41)40-20-18-37(19-21-40)43-13-11-17-52-53(43)57(48-15-9-10-16-51(48)59-52)38-29-35-28-36(31-38)32-39(57)30-35/h7-25,33-36,38-39H,26-32H2,1-6H3
• InChIKey: QEKUIFRDHDUVQY-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 9,9-dimethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-1'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)fluoren-2-amine?

The IUPAC name of 9,9-dimethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-1'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)fluoren-2-amine (CID 176595987) is 9,9-dimethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-1'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)fluoren-2-amine.

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

The canonical SMILES for 9,9-dimethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-1'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)fluoren-2-amine is CC1(C)CCC(C)(C)c2cc(N(c3ccc(-c4cccc5c4C4(c6ccccc6S5)C5CC6CC(C5)CC4C6)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)ccc21.

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

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

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

9,9-dimethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-1'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)fluoren-2-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 9,9-dimethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-1'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)fluoren-2-amine is sourced from PubChem (CID 176595987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).