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

C48H49NS — CID 176594827

IUPACN,7'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine
SMILESCC1(C)CCC(C)(C)c2cc(N(c3ccccc3)c3cccc4c3Sc3ccc(-c5ccccc5)cc3C43C4CC5CC(C4)CC3C5)ccc21
InChIInChI=1S/C48H49NS/c1-46(2)22-23-47(3,4)41-30-38(19-20-39(41)46)49(37-14-9-6-10-15-37)43-17-11-16-40-45(43)50-44-21-18-34(33-12-7-5-8-13-33)29-42(44)48(40)35-25-31-24-32(27-35)28-36(48)26-31/h5-21,29-32,35-36H,22-28H2,1-4H3
InChIKeyMXCLIMAZVKGJMX-UHFFFAOYSA-N
MW671.99 g/mol
LogP13.38
Rot. Bonds4

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

N,7'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine (PubChem CID 176594827) has the molecular formula C48H49NS and a molecular weight of 671.99 g/mol. Its IUPAC name is N,7'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine.

Molecular Properties

Compound NameN,7'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine
PubChem CID176594827
Molecular FormulaC48H49NS
Molecular Weight671.99 g/mol
Exact Mass671.36
IUPAC NameN,7'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine
SMILESCC1(C)CCC(C)(C)c2cc(N(c3ccccc3)c3cccc4c3Sc3ccc(-c5ccccc5)cc3C43C4CC5CC(C4)CC3C5)ccc21
InChIInChI=1S/C48H49NS/c1-46(2)22-23-47(3,4)41-30-38(19-20-39(41)46)49(37-14-9-6-10-15-37)43-17-11-16-40-45(43)50-44-21-18-34(33-12-7-5-8-13-33)29-42(44)48(40)35-25-31-24-32(27-35)28-36(48)26-31/h5-21,29-32,35-36H,22-28H2,1-4H3
InChIKeyMXCLIMAZVKGJMX-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

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]-2'-amine
CID 176595416
5,5,8,8-tetramethyl-N-(4-phenylphenyl)-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine
CID 176594687
5,5,8,8-tetramethyl-N-(2-phenylphenyl)-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine
CID 176594808
2'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine
CID 176594874
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-(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
N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine
CID 176596086
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
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-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-amine
CID 176595545

Frequently Asked Questions

What is the IUPAC name of N,7'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine?
The IUPAC name of N,7'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine (CID 176594827) is N,7'-diphenyl-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,7'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine?
The canonical SMILES for N,7'-diphenyl-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(c3ccccc3)c3cccc4c3Sc3ccc(-c5ccccc5)cc3C43C4CC5CC(C4)CC3C5)ccc21.
What is the InChIKey of N,7'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine?
The InChIKey is MXCLIMAZVKGJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49NS/c1-46(2)22-23-47(3,4)41-30-38(19-20-39(41)46)49(37-14-9-6-10-15-37)43-17-11-16-40-45(43)50-44-21-18-34(33-12-7-5-8-13-33)29-42(44)48(40)35-25-31-24-32(27-35)28-36(48)26-31/h5-21,29-32,35-36H,22-28H2,1-4H3.
What are the key properties of N,7'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine?
N,7'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-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,7'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine is sourced from PubChem (CID 176594827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).