[6-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-8-methylnaphthalen-2-yl]-trimethylsilane

C28H30N2SSi — CID 176855201

IUPAC[6-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-8-methylnaphthalen-2-yl]-trimethylsilane
SMILESCc1cc(-c2ncnc3c2sc2cc(C(C)(C)C)ccc23)cc2ccc([Si](C)(C)C)cc12
InChIInChI=1S/C28H30N2SSi/c1-17-12-19(13-18-8-10-21(15-23(17)18)32(5,6)7)25-27-26(30-16-29-25)22-11-9-20(28(2,3)4)14-24(22)31-27/h8-16H,1-7H3
InChIKeyZANZEWOPDYSUJG-UHFFFAOYSA-N
MW454.72 g/mol
LogP7.82
Rot. Bonds2

About [6-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-8-methylnaphthalen-2-yl]-trimethylsilane

[6-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-8-methylnaphthalen-2-yl]-trimethylsilane (PubChem CID 176855201) has the molecular formula C28H30N2SSi and a molecular weight of 454.72 g/mol. Its IUPAC name is [6-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-8-methylnaphthalen-2-yl]-trimethylsilane.

Molecular Properties

Compound Name[6-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-8-methylnaphthalen-2-yl]-trimethylsilane
PubChem CID176855201
Molecular FormulaC28H30N2SSi
Molecular Weight454.72 g/mol
Exact Mass454.19
IUPAC Name[6-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-8-methylnaphthalen-2-yl]-trimethylsilane
SMILESCc1cc(-c2ncnc3c2sc2cc(C(C)(C)C)ccc23)cc2ccc([Si](C)(C)C)cc12
InChIInChI=1S/C28H30N2SSi/c1-17-12-19(13-18-8-10-21(15-23(17)18)32(5,6)7)25-27-26(30-16-29-25)22-11-9-20(28(2,3)4)14-24(22)31-27/h8-16H,1-7H3
InChIKeyZANZEWOPDYSUJG-UHFFFAOYSA-N
XLogP7.82
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[7-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methyl-8H-naphthalen-8-id-2-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176855377
7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177286120
15-(4-tert-butylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 168816028
[6-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-8-propan-2-yl-5H-naphthalen-5-id-2-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176855416
[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane
CID 176855199
7-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 156632699
4-(4-tert-butylnaphthalen-2-yl)-7-isocyano-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 164783347
7-tert-butyl-3,4-dimethyldibenzothiophene
CID 167531835
[3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane
CID 176623417
trimethyl-[1-(4-propan-2-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-7-yl]silane
CID 166018657
trimethyl-(20-trimethylsilyl-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl)silane
CID 58411688
4-(4-tert-butylnaphthalen-2-yl)-7-(3-fluoropropyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 176623383

Frequently Asked Questions

What is the IUPAC name of [6-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-8-methylnaphthalen-2-yl]-trimethylsilane?
The IUPAC name of [6-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-8-methylnaphthalen-2-yl]-trimethylsilane (CID 176855201) is [6-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-8-methylnaphthalen-2-yl]-trimethylsilane.
What is the SMILES notation for [6-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-8-methylnaphthalen-2-yl]-trimethylsilane?
The canonical SMILES for [6-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-8-methylnaphthalen-2-yl]-trimethylsilane is Cc1cc(-c2ncnc3c2sc2cc(C(C)(C)C)ccc23)cc2ccc([Si](C)(C)C)cc12.
What is the InChIKey of [6-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-8-methylnaphthalen-2-yl]-trimethylsilane?
The InChIKey is ZANZEWOPDYSUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2SSi/c1-17-12-19(13-18-8-10-21(15-23(17)18)32(5,6)7)25-27-26(30-16-29-25)22-11-9-20(28(2,3)4)14-24(22)31-27/h8-16H,1-7H3.
What are the key properties of [6-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-8-methylnaphthalen-2-yl]-trimethylsilane?
[6-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-8-methylnaphthalen-2-yl]-trimethylsilane has a molecular weight of 454.72 g/mol, XLogP of 7.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-8-methylnaphthalen-2-yl]-trimethylsilane is sourced from PubChem (CID 176855201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).