2-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-5-yl]-5,5,8,8-tetramethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalene-1-thiol

C37H45NS — CID 170678545

IUPAC2-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-5-yl]-5,5,8,8-tetramethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalene-1-thiol
SMILESCC(C)(C)c1cc(-c2nccc3c(C4CCC5C(C4S)C(C)(C)CCC5(C)C)cccc23)cc2ccccc12
InChIInChI=1S/C37H45NS/c1-35(2,3)31-22-24(21-23-11-8-9-12-25(23)31)33-28-14-10-13-26(27(28)17-20-38-33)29-15-16-30-32(34(29)39)37(6,7)19-18-36(30,4)5/h8-14,17,20-22,29-30,32,34,39H,15-16,18-19H2,1-7H3
InChIKeyDBFOLFIJAMJSBS-UHFFFAOYSA-N
MW535.84 g/mol
LogP10.61
Rot. Bonds2

About 2-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-5-yl]-5,5,8,8-tetramethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalene-1-thiol

2-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-5-yl]-5,5,8,8-tetramethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalene-1-thiol (PubChem CID 170678545) has the molecular formula C37H45NS and a molecular weight of 535.84 g/mol. Its IUPAC name is 2-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-5-yl]-5,5,8,8-tetramethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalene-1-thiol.

Molecular Properties

Compound Name2-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-5-yl]-5,5,8,8-tetramethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalene-1-thiol
PubChem CID170678545
Molecular FormulaC37H45NS
Molecular Weight535.84 g/mol
Exact Mass535.33
IUPAC Name2-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-5-yl]-5,5,8,8-tetramethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalene-1-thiol
SMILESCC(C)(C)c1cc(-c2nccc3c(C4CCC5C(C4S)C(C)(C)CCC5(C)C)cccc23)cc2ccccc12
InChIInChI=1S/C37H45NS/c1-35(2,3)31-22-24(21-23-11-8-9-12-25(23)31)33-28-14-10-13-26(27(28)17-20-38-33)29-15-16-30-32(34(29)39)37(6,7)19-18-36(30,4)5/h8-14,17,20-22,29-30,32,34,39H,15-16,18-19H2,1-7H3
InChIKeyDBFOLFIJAMJSBS-UHFFFAOYSA-N
XLogP10.61
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.84
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-5-yl]-5,5,8,8-tetramethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalene-1-thiol with MolForge

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Related Compounds

1-(4-tert-butylnaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)benzo[h]isoquinoline
CID 156667190
1-(4-tert-butylnaphthalen-2-yl)-8-spiro[5.5]undecan-3-yl-[1]benzothiolo[2,3-c]pyridine
CID 154599302
1-(4-tert-butylnaphthalen-2-yl)-5,5,8,8-tetramethyl-6,7-dihydro-[1]benzofuro[2,3-c]pyridine
CID 176812431
1-(4-tert-butylnaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzofuro[2,3-c]pyridine
CID 168852909
7-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-1,8-phenanthroline
CID 156667246
15-(4-tert-butylnaphthalen-2-yl)-4,4,7,7,9-pentamethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
CID 170678793
15-(4-tert-butylnaphthalen-2-yl)-3,3,6,6,9-pentamethyl-17-selena-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 176779844
1-(4-tert-butylnaphthalen-2-yl)-7-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-8-methyl-[1]benzothiolo[2,3-c]pyridine
CID 169302104
7-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylthieno[2,3-c]pyridine
CID 168852963
1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 168852879
15-(4-tert-butylnaphthalen-2-yl)-3,3,6,6-tetramethyl-9-(trideuteriomethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 170679241
1-(4-tert-butylnaphthalen-2-yl)-6-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)isoquinoline
CID 172542924

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-5-yl]-5,5,8,8-tetramethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalene-1-thiol?
The IUPAC name of 2-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-5-yl]-5,5,8,8-tetramethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalene-1-thiol (CID 170678545) is 2-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-5-yl]-5,5,8,8-tetramethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalene-1-thiol.
What is the SMILES notation for 2-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-5-yl]-5,5,8,8-tetramethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalene-1-thiol?
The canonical SMILES for 2-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-5-yl]-5,5,8,8-tetramethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalene-1-thiol is CC(C)(C)c1cc(-c2nccc3c(C4CCC5C(C4S)C(C)(C)CCC5(C)C)cccc23)cc2ccccc12.
What is the InChIKey of 2-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-5-yl]-5,5,8,8-tetramethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalene-1-thiol?
The InChIKey is DBFOLFIJAMJSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45NS/c1-35(2,3)31-22-24(21-23-11-8-9-12-25(23)31)33-28-14-10-13-26(27(28)17-20-38-33)29-15-16-30-32(34(29)39)37(6,7)19-18-36(30,4)5/h8-14,17,20-22,29-30,32,34,39H,15-16,18-19H2,1-7H3.
What are the key properties of 2-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-5-yl]-5,5,8,8-tetramethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalene-1-thiol?
2-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-5-yl]-5,5,8,8-tetramethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalene-1-thiol has a molecular weight of 535.84 g/mol, XLogP of 10.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-tert-butylnaphthalen-2-yl)isoquinolin-5-yl]-5,5,8,8-tetramethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalene-1-thiol is sourced from PubChem (CID 170678545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).