N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine

C61H57NS — CID 176595895

About N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine

N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine (PubChem CID 176595895) has the molecular formula C61H57NS and a molecular weight of 836.20 g/mol. Its IUPAC name is N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine.

Molecular Properties

• Compound Name: N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine
• PubChem CID: 176595895
• Molecular Formula: C61H57NS
• Molecular Weight: 836.20 g/mol
• Exact Mass: 835.42
• IUPAC Name: N-[3-(9-phenylfluoren-9-yl)phenyl]-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(c3cccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)c3)c3cccc4c3Sc3ccccc3C43C4CC5CC(C4)CC3C5)ccc21
• InChI: InChI=1S/C61H57NS/c1-58(2)30-31-59(3,4)54-38-46(28-29-51(54)58)62(55-26-15-25-53-57(55)63-56-27-13-12-24-52(56)61(53)43-33-39-32-40(35-43)36-44(61)34-39)45-19-14-18-42(37-45)60(41-16-6-5-7-17-41)49-22-10-8-20-47(49)48-21-9-11-23-50(48)60/h5-29,37-40,43-44H,30-36H2,1-4H3
• InChIKey: ZSHLSUYAZQZYBE-UHFFFAOYSA-N
• XLogP: 16.08
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.20
LogP ≤ 5	16.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine?

The IUPAC name of N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine (CID 176595895) is N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine.

What is the SMILES notation for N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine?

The canonical SMILES for N-[3-(9-phenylfluoren-9-yl)phenyl]-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(c3cccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)c3)c3cccc4c3Sc3ccccc3C43C4CC5CC(C4)CC3C5)ccc21.

What is the InChIKey of N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine?

The InChIKey is ZSHLSUYAZQZYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H57NS/c1-58(2)30-31-59(3,4)54-38-46(28-29-51(54)58)62(55-26-15-25-53-57(55)63-56-27-13-12-24-52(56)61(53)43-33-39-32-40(35-43)36-44(61)34-39)45-19-14-18-42(37-45)60(41-16-6-5-7-17-41)49-22-10-8-20-47(49)48-21-9-11-23-50(48)60/h5-29,37-40,43-44H,30-36H2,1-4H3.

What are the key properties of N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine?

N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine has a molecular weight of 836.20 g/mol, XLogP of 16.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine is sourced from PubChem (CID 176595895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).