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

C48H49NS — CID 176595853

IUPACN-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine
SMILESCC1(C)CCC(C)(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3C3(c5ccccc5S4)C4CC5CC(C4)CC3C5)ccc21
InChIInChI=1S/C48H49NS/c1-46(2)23-24-47(3,4)41-30-38(21-22-39(41)46)49(37-19-17-34(18-20-37)33-11-6-5-7-12-33)42-14-10-16-44-45(42)48(40-13-8-9-15-43(40)50-44)35-26-31-25-32(28-35)29-36(48)27-31/h5-22,30-32,35-36H,23-29H2,1-4H3
InChIKeyVUVBGWKWTOSPGO-UHFFFAOYSA-N
MW671.99 g/mol
LogP13.38
Rot. Bonds4

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

N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine (PubChem CID 176595853) has the molecular formula C48H49NS and a molecular weight of 671.99 g/mol. Its IUPAC name is N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine.

Molecular Properties

Compound NameN-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine
PubChem CID176595853
Molecular FormulaC48H49NS
Molecular Weight671.99 g/mol
Exact Mass671.36
IUPAC NameN-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine
SMILESCC1(C)CCC(C)(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3C3(c5ccccc5S4)C4CC5CC(C4)CC3C5)ccc21
InChIInChI=1S/C48H49NS/c1-46(2)23-24-47(3,4)41-30-38(21-22-39(41)46)49(37-19-17-34(18-20-37)33-11-6-5-7-12-33)42-14-10-16-44-45(42)48(40-13-8-9-15-43(40)50-44)35-26-31-25-32(28-35)29-36(48)27-31/h5-22,30-32,35-36H,23-29H2,1-4H3
InChIKeyVUVBGWKWTOSPGO-UHFFFAOYSA-N
XLogP13.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.99
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-naphthalen-1-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine
CID 176595501
5,5,8,8-tetramethyl-N-(2-phenylphenyl)-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine
CID 176594808
5,5,8,8-tetramethyl-N-(4-phenylphenyl)-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine
CID 176594687
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
N,7'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine
CID 176594827
7'-phenyl-N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
CID 176595404
N,8'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
CID 176595354
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
N,7'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine
CID 176595416
N-(3,5-diphenylphenyl)-5,5,8,8-tetramethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine
CID 176595532
2'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine
CID 176594874
N-naphthalen-1-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine
CID 176595663

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine?
The IUPAC name of N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine (CID 176595853) is N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine.
What is the SMILES notation for N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine?
The canonical SMILES for N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine is CC1(C)CCC(C)(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3C3(c5ccccc5S4)C4CC5CC(C4)CC3C5)ccc21.
What is the InChIKey of N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine?
The InChIKey is VUVBGWKWTOSPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49NS/c1-46(2)23-24-47(3,4)41-30-38(21-22-39(41)46)49(37-19-17-34(18-20-37)33-11-6-5-7-12-33)42-14-10-16-44-45(42)48(40-13-8-9-15-43(40)50-44)35-26-31-25-32(28-35)29-36(48)27-31/h5-22,30-32,35-36H,23-29H2,1-4H3.
What are the key properties of N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine?
N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine has a molecular weight of 671.99 g/mol, XLogP of 13.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine is sourced from PubChem (CID 176595853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).