6'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine

C56H63NS — CID 176595192

IUPAC6'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
SMILESCC1(C)CCC(C)(C)c2c(N(c3ccc4c(c3)Sc3cc(-c5ccccc5)ccc3C43C4CC5CC(C4)CC3C5)c3cccc4c3C(C)(C)CCC4(C)C)cccc21
InChIInChI=1S/C56H63NS/c1-52(2)24-26-54(5,6)50-44(52)16-12-18-46(50)57(47-19-13-17-45-51(47)55(7,8)27-25-53(45,3)4)41-21-23-43-49(34-41)58-48-33-38(37-14-10-9-11-15-37)20-22-42(48)56(43)39-29-35-28-36(31-39)32-40(56)30-35/h9-23,33-36,39-40H,24-32H2,1-8H3
InChIKeyJTYNYVYDTABRCQ-UHFFFAOYSA-N
MW782.19 g/mol
LogP15.73
Rot. Bonds4

About 6'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine

6'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine (PubChem CID 176595192) has the molecular formula C56H63NS and a molecular weight of 782.19 g/mol. Its IUPAC name is 6'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine.

Molecular Properties

Compound Name6'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
PubChem CID176595192
Molecular FormulaC56H63NS
Molecular Weight782.19 g/mol
Exact Mass781.47
IUPAC Name6'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
SMILESCC1(C)CCC(C)(C)c2c(N(c3ccc4c(c3)Sc3cc(-c5ccccc5)ccc3C43C4CC5CC(C4)CC3C5)c3cccc4c3C(C)(C)CCC4(C)C)cccc21
InChIInChI=1S/C56H63NS/c1-52(2)24-26-54(5,6)50-44(52)16-12-18-46(50)57(47-19-13-17-45-51(47)55(7,8)27-25-53(45,3)4)41-21-23-43-49(34-41)58-48-33-38(37-14-10-9-11-15-37)20-22-42(48)56(43)39-29-35-28-36(31-39)32-40(56)30-35/h9-23,33-36,39-40H,24-32H2,1-8H3
InChIKeyJTYNYVYDTABRCQ-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

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-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine
CID 176596086
N,8'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
CID 176595354
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
7'-phenyl-N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 176595541
6'-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-xanthene]-4'-amine
CID 176595027
N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine
CID 176595853
N-dibenzothiophen-2-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
CID 176595965
N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-1'-amine
CID 176595774
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-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzofuran-1-amine
CID 176595013
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

Frequently Asked Questions

What is the IUPAC name of 6'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine?
The IUPAC name of 6'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine (CID 176595192) is 6'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine.
What is the SMILES notation for 6'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine?
The canonical SMILES for 6'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine is CC1(C)CCC(C)(C)c2c(N(c3ccc4c(c3)Sc3cc(-c5ccccc5)ccc3C43C4CC5CC(C4)CC3C5)c3cccc4c3C(C)(C)CCC4(C)C)cccc21.
What is the InChIKey of 6'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine?
The InChIKey is JTYNYVYDTABRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H63NS/c1-52(2)24-26-54(5,6)50-44(52)16-12-18-46(50)57(47-19-13-17-45-51(47)55(7,8)27-25-53(45,3)4)41-21-23-43-49(34-41)58-48-33-38(37-14-10-9-11-15-37)20-22-42(48)56(43)39-29-35-28-36(31-39)32-40(56)30-35/h9-23,33-36,39-40H,24-32H2,1-8H3.
What are the key properties of 6'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine?
6'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-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 6'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine is sourced from PubChem (CID 176595192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).