tert-butyl-[2-[12-[2-[tert-butyl(dimethyl)silyl]ethynyl]-7,17-dimethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl]-dimethylsilane

C36H42S2Si2 — CID 56943190

IUPACtert-butyl-[2-[12-[2-[tert-butyl(dimethyl)silyl]ethynyl]-7,17-dimethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl]-dimethylsilane
SMILESCc1cc2cc3c(C#C[Si](C)(C)C(C)(C)C)c4cc5sc(C)cc5cc4c(C#C[Si](C)(C)C(C)(C)C)c3cc2s1
InChIInChI=1S/C36H42S2Si2/c1-23-17-25-19-29-27(13-15-39(9,10)35(3,4)5)32-22-34-26(18-24(2)38-34)20-30(32)28(31(29)21-33(25)37-23)14-16-40(11,12)36(6,7)8/h17-22H,1-12H3
InChIKeyGDFHEOAEKCBTKR-UHFFFAOYSA-N
MW595.04 g/mol
LogP11.84
Rot. Bonds

About tert-butyl-[2-[12-[2-[tert-butyl(dimethyl)silyl]ethynyl]-7,17-dimethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl]-dimethylsilane

tert-butyl-[2-[12-[2-[tert-butyl(dimethyl)silyl]ethynyl]-7,17-dimethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl]-dimethylsilane (PubChem CID 56943190) has the molecular formula C36H42S2Si2 and a molecular weight of 595.04 g/mol. Its IUPAC name is tert-butyl-[2-[12-[2-[tert-butyl(dimethyl)silyl]ethynyl]-7,17-dimethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[12-[2-[tert-butyl(dimethyl)silyl]ethynyl]-7,17-dimethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl]-dimethylsilane
PubChem CID56943190
Molecular FormulaC36H42S2Si2
Molecular Weight595.04 g/mol
Exact Mass594.23
IUPAC Nametert-butyl-[2-[12-[2-[tert-butyl(dimethyl)silyl]ethynyl]-7,17-dimethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl]-dimethylsilane
SMILESCc1cc2cc3c(C#C[Si](C)(C)C(C)(C)C)c4cc5sc(C)cc5cc4c(C#C[Si](C)(C)C(C)(C)C)c3cc2s1
InChIInChI=1S/C36H42S2Si2/c1-23-17-25-19-29-27(13-15-39(9,10)35(3,4)5)32-22-34-26(18-24(2)38-34)20-30(32)28(31(29)21-33(25)37-23)14-16-40(11,12)36(6,7)8/h17-22H,1-12H3
InChIKeyGDFHEOAEKCBTKR-UHFFFAOYSA-N
XLogP11.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.04
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[12-[2-[tert-butyl(dimethyl)silyl]ethynyl]-7,17-dimethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl]-dimethylsilane?
The IUPAC name of tert-butyl-[2-[12-[2-[tert-butyl(dimethyl)silyl]ethynyl]-7,17-dimethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl]-dimethylsilane (CID 56943190) is tert-butyl-[2-[12-[2-[tert-butyl(dimethyl)silyl]ethynyl]-7,17-dimethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-[12-[2-[tert-butyl(dimethyl)silyl]ethynyl]-7,17-dimethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-[12-[2-[tert-butyl(dimethyl)silyl]ethynyl]-7,17-dimethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl]-dimethylsilane is Cc1cc2cc3c(C#C[Si](C)(C)C(C)(C)C)c4cc5sc(C)cc5cc4c(C#C[Si](C)(C)C(C)(C)C)c3cc2s1.
What is the InChIKey of tert-butyl-[2-[12-[2-[tert-butyl(dimethyl)silyl]ethynyl]-7,17-dimethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl]-dimethylsilane?
The InChIKey is GDFHEOAEKCBTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42S2Si2/c1-23-17-25-19-29-27(13-15-39(9,10)35(3,4)5)32-22-34-26(18-24(2)38-34)20-30(32)28(31(29)21-33(25)37-23)14-16-40(11,12)36(6,7)8/h17-22H,1-12H3.
What are the key properties of tert-butyl-[2-[12-[2-[tert-butyl(dimethyl)silyl]ethynyl]-7,17-dimethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl]-dimethylsilane?
tert-butyl-[2-[12-[2-[tert-butyl(dimethyl)silyl]ethynyl]-7,17-dimethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl]-dimethylsilane has a molecular weight of 595.04 g/mol, XLogP of 11.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[12-[2-[tert-butyl(dimethyl)silyl]ethynyl]-7,17-dimethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl]-dimethylsilane is sourced from PubChem (CID 56943190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).