2-[7,17-difluoro-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

C34H36F2S2Si2 — CID 58098920

IUPAC2-[7,17-difluoro-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(F)sc3cc2c(C#C[Si](CC)(CC)CC)c2cc3cc(F)sc3cc12)(CC)CC
InChIInChI=1S/C34H36F2S2Si2/c1-7-39(8-2,9-3)15-13-25-27-17-23-19-33(35)38-32(23)22-30(27)26(14-16-40(10-4,11-5)12-6)28-18-24-20-34(36)37-31(24)21-29(25)28/h17-22H,7-12H2,1-6H3
InChIKeyAEOCOSISEQLPHY-UHFFFAOYSA-N
MW602.96 g/mol
LogP11.50
Rot. Bonds6

About 2-[7,17-difluoro-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-difluoro-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 58098920) has the molecular formula C34H36F2S2Si2 and a molecular weight of 602.96 g/mol. Its IUPAC name is 2-[7,17-difluoro-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-difluoro-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 CID58098920
Molecular FormulaC34H36F2S2Si2
Molecular Weight602.96 g/mol
Exact Mass602.18
IUPAC Name2-[7,17-difluoro-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(F)sc3cc2c(C#C[Si](CC)(CC)CC)c2cc3cc(F)sc3cc12)(CC)CC
InChIInChI=1S/C34H36F2S2Si2/c1-7-39(8-2,9-3)15-13-25-27-17-23-19-33(35)38-32(23)22-30(27)26(14-16-40(10-4,11-5)12-6)28-18-24-20-34(36)37-31(24)21-29(25)28/h17-22H,7-12H2,1-6H3
InChIKeyAEOCOSISEQLPHY-UHFFFAOYSA-N
XLogP11.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.96
LogP ≤ 511.50
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'}

Analyze 2-[7,17-difluoro-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7,17-difluoro-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-difluoro-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 58098920) is 2-[7,17-difluoro-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-difluoro-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-difluoro-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(F)sc3cc2c(C#C[Si](CC)(CC)CC)c2cc3cc(F)sc3cc12)(CC)CC.
What is the InChIKey of 2-[7,17-difluoro-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 AEOCOSISEQLPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2S2Si2/c1-7-39(8-2,9-3)15-13-25-27-17-23-19-33(35)38-32(23)22-30(27)26(14-16-40(10-4,11-5)12-6)28-18-24-20-34(36)37-31(24)21-29(25)28/h17-22H,7-12H2,1-6H3.
What are the key properties of 2-[7,17-difluoro-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-difluoro-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 602.96 g/mol, XLogP of 11.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,17-difluoro-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 58098920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).