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

C46H53NS — CID 176595054

IUPACN-(4-tert-butylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine
SMILESCC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2ccc3c(c2)C2(c4ccccc4S3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C46H53NS/c1-43(2,3)31-12-14-34(15-13-31)47(35-16-18-37-39(27-35)45(6,7)21-20-44(37,4)5)36-17-19-42-40(28-36)46(38-10-8-9-11-41(38)48-42)32-23-29-22-30(25-32)26-33(46)24-29/h8-19,27-30,32-33H,20-26H2,1-7H3
InChIKeyLTAVWIDDWLCNKA-UHFFFAOYSA-N
MW652.00 g/mol
LogP13.01
Rot. Bonds3

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

N-(4-tert-butylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine (PubChem CID 176595054) has the molecular formula C46H53NS and a molecular weight of 652.00 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine
PubChem CID176595054
Molecular FormulaC46H53NS
Molecular Weight652.00 g/mol
Exact Mass651.39
IUPAC NameN-(4-tert-butylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine
SMILESCC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2ccc3c(c2)C2(c4ccccc4S3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C46H53NS/c1-43(2,3)31-12-14-34(15-13-31)47(35-16-18-37-39(27-35)45(6,7)21-20-44(37,4)5)36-17-19-42-40(28-36)46(38-10-8-9-11-41(38)48-42)32-23-29-22-30(25-32)26-33(46)24-29/h8-19,27-30,32-33H,20-26H2,1-7H3
InChIKeyLTAVWIDDWLCNKA-UHFFFAOYSA-N
XLogP13.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.00
LogP ≤ 513.01
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,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
N-naphthalen-1-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine
CID 176595663
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
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-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine
CID 176595853
N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 176595499
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]-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
N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-xanthene]-3'-amine
CID 176594862

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine?
The IUPAC name of N-(4-tert-butylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine (CID 176595054) is N-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine is CC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2ccc3c(c2)C2(c4ccccc4S3)C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine?
The InChIKey is LTAVWIDDWLCNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53NS/c1-43(2,3)31-12-14-34(15-13-31)47(35-16-18-37-39(27-35)45(6,7)21-20-44(37,4)5)36-17-19-42-40(28-36)46(38-10-8-9-11-41(38)48-42)32-23-29-22-30(25-32)26-33(46)24-29/h8-19,27-30,32-33H,20-26H2,1-7H3.
What are the key properties of N-(4-tert-butylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine?
N-(4-tert-butylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine has a molecular weight of 652.00 g/mol, XLogP of 13.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine is sourced from PubChem (CID 176595054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).