2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-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-triethylsilane

C36H42S2Si2 — CID 102299344

IUPAC2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-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-triethylsilane
SMILESCC[Si](C#Cc1c2cc3cc(C)sc3cc2c(C#C[Si](CC)(CC)CC)c2cc3cc(C)sc3cc12)(CC)CC
InChIInChI=1S/C36H42S2Si2/c1-9-39(10-2,11-3)17-15-29-31-21-27-19-25(7)38-36(27)24-34(31)30(16-18-40(12-4,13-5)14-6)32-22-28-20-26(8)37-35(28)23-33(29)32/h19-24H,9-14H2,1-8H3
InChIKeyORTFBJVKTGOFTR-UHFFFAOYSA-N
MW595.04 g/mol
LogP11.84
Rot. Bonds6

About 2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-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-triethylsilane

2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-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-triethylsilane (PubChem CID 102299344) has the molecular formula C36H42S2Si2 and a molecular weight of 595.04 g/mol. Its IUPAC name is 2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-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-triethylsilane.

Molecular Properties

Compound Name2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-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-triethylsilane
PubChem CID102299344
Molecular FormulaC36H42S2Si2
Molecular Weight595.04 g/mol
Exact Mass594.23
IUPAC Name2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-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-triethylsilane
SMILESCC[Si](C#Cc1c2cc3cc(C)sc3cc2c(C#C[Si](CC)(CC)CC)c2cc3cc(C)sc3cc12)(CC)CC
InChIInChI=1S/C36H42S2Si2/c1-9-39(10-2,11-3)17-15-29-31-21-27-19-25(7)38-36(27)24-34(31)30(16-18-40(12-4,13-5)14-6)32-22-28-20-26(8)37-35(28)23-33(29)32/h19-24H,9-14H2,1-8H3
InChIKeyORTFBJVKTGOFTR-UHFFFAOYSA-N
XLogP11.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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 2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-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-triethylsilane?
The IUPAC name of 2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-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-triethylsilane (CID 102299344) is 2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-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-triethylsilane.
What is the SMILES notation for 2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-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-triethylsilane?
The canonical SMILES for 2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-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-triethylsilane is CC[Si](C#Cc1c2cc3cc(C)sc3cc2c(C#C[Si](CC)(CC)CC)c2cc3cc(C)sc3cc12)(CC)CC.
What is the InChIKey of 2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-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-triethylsilane?
The InChIKey is ORTFBJVKTGOFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42S2Si2/c1-9-39(10-2,11-3)17-15-29-31-21-27-19-25(7)38-36(27)24-34(31)30(16-18-40(12-4,13-5)14-6)32-22-28-20-26(8)37-35(28)23-33(29)32/h19-24H,9-14H2,1-8H3.
What are the key properties of 2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-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-triethylsilane?
2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-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-triethylsilane has a molecular weight of 595.04 g/mol, XLogP of 11.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-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-triethylsilane is sourced from PubChem (CID 102299344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).