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

C48H49NS — CID 176595416

IUPACN,7'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine
SMILESCC1(C)CCC(C)(C)c2cc(N(c3ccccc3)c3ccc4c(c3)C3(c5cc(-c6ccccc6)ccc5S4)C4CC5CC(C4)CC3C5)ccc21
InChIInChI=1S/C48H49NS/c1-46(2)21-22-47(3,4)41-29-38(16-18-40(41)46)49(37-13-9-6-10-14-37)39-17-20-45-43(30-39)48(35-24-31-23-32(26-35)27-36(48)25-31)42-28-34(15-19-44(42)50-45)33-11-7-5-8-12-33/h5-20,28-32,35-36H,21-27H2,1-4H3
InChIKeyOLDXONJNKCOCJJ-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]-2'-amine

N,7'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine (PubChem CID 176595416) 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]-2'-amine.

Molecular Properties

Compound NameN,7'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine
PubChem CID176595416
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]-2'-amine
SMILESCC1(C)CCC(C)(C)c2cc(N(c3ccccc3)c3ccc4c(c3)C3(c5cc(-c6ccccc6)ccc5S4)C4CC5CC(C4)CC3C5)ccc21
InChIInChI=1S/C48H49NS/c1-46(2)21-22-47(3,4)41-29-38(16-18-40(41)46)49(37-13-9-6-10-14-37)39-17-20-45-43(30-39)48(35-24-31-23-32(26-35)27-36(48)25-31)42-28-34(15-19-44(42)50-45)33-11-7-5-8-12-33/h5-20,28-32,35-36H,21-27H2,1-4H3
InChIKeyOLDXONJNKCOCJJ-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

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
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]-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
6'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 176595869
N-(4-tert-butylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine
CID 176595054
N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine
CID 176595853
7'-(4-tert-butylphenyl)-N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 176595459
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
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,7'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine?
The IUPAC name of N,7'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine (CID 176595416) is N,7'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-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]-2'-amine?
The canonical SMILES for N,7'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine is CC1(C)CCC(C)(C)c2cc(N(c3ccccc3)c3ccc4c(c3)C3(c5cc(-c6ccccc6)ccc5S4)C4CC5CC(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]-2'-amine?
The InChIKey is OLDXONJNKCOCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49NS/c1-46(2)21-22-47(3,4)41-29-38(16-18-40(41)46)49(37-13-9-6-10-14-37)39-17-20-45-43(30-39)48(35-24-31-23-32(26-35)27-36(48)25-31)42-28-34(15-19-44(42)50-45)33-11-7-5-8-12-33/h5-20,28-32,35-36H,21-27H2,1-4H3.
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]-2'-amine?
N,7'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-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]-2'-amine is sourced from PubChem (CID 176595416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).