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

C56H63NS — CID 176594874

IUPAC2'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine
SMILESCC1(C)CCC(C)(C)c2cc(N(c3ccc4c(c3)C(C)(C)CCC4(C)C)c3cc(-c4ccccc4)cc4c3Sc3ccccc3C43C4CC5CC(C4)CC3C5)ccc21
InChIInChI=1S/C56H63NS/c1-52(2)22-24-54(5,6)46-33-41(18-20-43(46)52)57(42-19-21-44-47(34-42)55(7,8)25-23-53(44,3)4)49-32-38(37-14-10-9-11-15-37)31-48-51(49)58-50-17-13-12-16-45(50)56(48)39-27-35-26-36(29-39)30-40(56)28-35/h9-21,31-36,39-40H,22-30H2,1-8H3
InChIKeyAFNQKUONGWJDBL-UHFFFAOYSA-N
MW782.19 g/mol
LogP15.73
Rot. Bonds4

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

2'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine (PubChem CID 176594874) has the molecular formula C56H63NS and a molecular weight of 782.19 g/mol. Its IUPAC name is 2'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine.

Molecular Properties

Compound Name2'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine
PubChem CID176594874
Molecular FormulaC56H63NS
Molecular Weight782.19 g/mol
Exact Mass781.47
IUPAC Name2'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine
SMILESCC1(C)CCC(C)(C)c2cc(N(c3ccc4c(c3)C(C)(C)CCC4(C)C)c3cc(-c4ccccc4)cc4c3Sc3ccccc3C43C4CC5CC(C4)CC3C5)ccc21
InChIInChI=1S/C56H63NS/c1-52(2)22-24-54(5,6)46-33-41(18-20-43(46)52)57(42-19-21-44-47(34-42)55(7,8)25-23-53(44,3)4)49-32-38(37-14-10-9-11-15-37)31-48-51(49)58-50-17-13-12-16-45(50)56(48)39-27-35-26-36(29-39)30-40(56)28-35/h9-21,31-36,39-40H,22-30H2,1-8H3
InChIKeyAFNQKUONGWJDBL-UHFFFAOYSA-N
XLogP15.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.19
LogP ≤ 515.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,7'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine
CID 176594827
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
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
5,5,8,8-tetramethyl-N-(4-phenylphenyl)-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine
CID 176594687
N-(3,5-diphenylphenyl)-5,5,8,8-tetramethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine
CID 176595532
N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine
CID 176595853
5,5,8,8-tetramethyl-N-(2-phenylphenyl)-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine
CID 176594808
N,7'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine
CID 176595416
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
5'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
CID 176595118
N-naphthalen-1-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine
CID 176595663
N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine
CID 176596086

Frequently Asked Questions

What is the IUPAC name of 2'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine?
The IUPAC name of 2'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine (CID 176594874) is 2'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine.
What is the SMILES notation for 2'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine?
The canonical SMILES for 2'-phenyl-N,N-bis(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(c3ccc4c(c3)C(C)(C)CCC4(C)C)c3cc(-c4ccccc4)cc4c3Sc3ccccc3C43C4CC5CC(C4)CC3C5)ccc21.
What is the InChIKey of 2'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine?
The InChIKey is AFNQKUONGWJDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H63NS/c1-52(2)22-24-54(5,6)46-33-41(18-20-43(46)52)57(42-19-21-44-47(34-42)55(7,8)25-23-53(44,3)4)49-32-38(37-14-10-9-11-15-37)31-48-51(49)58-50-17-13-12-16-45(50)56(48)39-27-35-26-36(29-39)30-40(56)28-35/h9-21,31-36,39-40H,22-30H2,1-8H3.
What are the key properties of 2'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine?
2'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine has a molecular weight of 782.19 g/mol, XLogP of 15.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine is sourced from PubChem (CID 176594874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).