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

C56H63NS — CID 176595118

IUPAC5'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
SMILESCC1(C)CCC(C)(C)c2cc(N(c3ccc4c(c3)Sc3c(-c5ccccc5)cccc3C43C4CC5CC(C4)CC3C5)c3ccc4c(c3)C(C)(C)CCC4(C)C)ccc21
InChIInChI=1S/C56H63NS/c1-52(2)23-25-54(5,6)48-32-40(17-20-44(48)52)57(41-18-21-45-49(33-41)55(7,8)26-24-53(45,3)4)42-19-22-46-50(34-42)58-51-43(37-13-10-9-11-14-37)15-12-16-47(51)56(46)38-28-35-27-36(30-38)31-39(56)29-35/h9-22,32-36,38-39H,23-31H2,1-8H3
InChIKeyGMDPOIWLTUOFAB-UHFFFAOYSA-N
MW782.19 g/mol
LogP15.73
Rot. Bonds4

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

5'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine (PubChem CID 176595118) has the molecular formula C56H63NS and a molecular weight of 782.19 g/mol. Its IUPAC name is 5'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine.

Molecular Properties

Compound Name5'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
PubChem CID176595118
Molecular FormulaC56H63NS
Molecular Weight782.19 g/mol
Exact Mass781.47
IUPAC Name5'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
SMILESCC1(C)CCC(C)(C)c2cc(N(c3ccc4c(c3)Sc3c(-c5ccccc5)cccc3C43C4CC5CC(C4)CC3C5)c3ccc4c(c3)C(C)(C)CCC4(C)C)ccc21
InChIInChI=1S/C56H63NS/c1-52(2)23-25-54(5,6)48-32-40(17-20-44(48)52)57(41-18-21-45-49(33-41)55(7,8)26-24-53(45,3)4)42-19-22-46-50(34-42)58-51-43(37-13-10-9-11-14-37)15-12-16-47(51)56(46)38-28-35-27-36(30-38)31-39(56)29-35/h9-22,32-36,38-39H,23-31H2,1-8H3
InChIKeyGMDPOIWLTUOFAB-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

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,5'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 176594820
N,7'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine
CID 176594827
2'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine
CID 176594874
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-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 176595499
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,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-(2-phenylphenyl)-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine
CID 176594808
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
5,5,8,8-tetramethyl-N-(4-spiro[adamantane-2,9'-xanthene]-4'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydronaphthalen-2-amine
CID 176595694
5,5,8,8-tetramethyl-N-(4-phenylphenyl)-N-(4-spiro[adamantane-2,9'-xanthene]-1'-ylphenyl)-6,7-dihydronaphthalen-2-amine
CID 176595119

Frequently Asked Questions

What is the IUPAC name of 5'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine?
The IUPAC name of 5'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine (CID 176595118) is 5'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine.
What is the SMILES notation for 5'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine?
The canonical SMILES for 5'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine is CC1(C)CCC(C)(C)c2cc(N(c3ccc4c(c3)Sc3c(-c5ccccc5)cccc3C43C4CC5CC(C4)CC3C5)c3ccc4c(c3)C(C)(C)CCC4(C)C)ccc21.
What is the InChIKey of 5'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine?
The InChIKey is GMDPOIWLTUOFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H63NS/c1-52(2)23-25-54(5,6)48-32-40(17-20-44(48)52)57(41-18-21-45-49(33-41)55(7,8)26-24-53(45,3)4)42-19-22-46-50(34-42)58-51-43(37-13-10-9-11-14-37)15-12-16-47(51)56(46)38-28-35-27-36(30-38)31-39(56)29-35/h9-22,32-36,38-39H,23-31H2,1-8H3.
What are the key properties of 5'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine?
5'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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 5'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine is sourced from PubChem (CID 176595118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).