2-[6,16-dibromo-12-(2-triethylsilylethynyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]ethynyl-triethylsilane

C34H36Br2S2Si2 — CID 59318917

IUPAC2-[6,16-dibromo-12-(2-triethylsilylethynyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]ethynyl-triethylsilane
SMILESCC[Si](C#Cc1c2sc3ccc(Br)cc3c2c(C#C[Si](CC)(CC)CC)c2sc3ccc(Br)cc3c12)(CC)CC
InChIInChI=1S/C34H36Br2S2Si2/c1-7-39(8-2,9-3)19-17-25-31-27-21-23(35)13-15-29(27)38-34(31)26(18-20-40(10-4,11-5)12-6)32-28-22-24(36)14-16-30(28)37-33(25)32/h13-16,21-22H,7-12H2,1-6H3
InChIKeyXDPTVQLNKAGVFA-UHFFFAOYSA-N
MW724.78 g/mol
LogP12.75
Rot. Bonds6

About 2-[6,16-dibromo-12-(2-triethylsilylethynyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]ethynyl-triethylsilane

2-[6,16-dibromo-12-(2-triethylsilylethynyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]ethynyl-triethylsilane (PubChem CID 59318917) has the molecular formula C34H36Br2S2Si2 and a molecular weight of 724.78 g/mol. Its IUPAC name is 2-[6,16-dibromo-12-(2-triethylsilylethynyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]ethynyl-triethylsilane.

Molecular Properties

Compound Name2-[6,16-dibromo-12-(2-triethylsilylethynyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]ethynyl-triethylsilane
PubChem CID59318917
Molecular FormulaC34H36Br2S2Si2
Molecular Weight724.78 g/mol
Exact Mass722.02
IUPAC Name2-[6,16-dibromo-12-(2-triethylsilylethynyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]ethynyl-triethylsilane
SMILESCC[Si](C#Cc1c2sc3ccc(Br)cc3c2c(C#C[Si](CC)(CC)CC)c2sc3ccc(Br)cc3c12)(CC)CC
InChIInChI=1S/C34H36Br2S2Si2/c1-7-39(8-2,9-3)19-17-25-31-27-21-23(35)13-15-29(27)38-34(31)26(18-20-40(10-4,11-5)12-6)32-28-22-24(36)14-16-30(28)37-33(25)32/h13-16,21-22H,7-12H2,1-6H3
InChIKeyXDPTVQLNKAGVFA-UHFFFAOYSA-N
XLogP12.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.78
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[6,16-dibromo-12-(2-triethylsilylethynyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]ethynyl-triethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6,16-dibromo-12-(2-triethylsilylethynyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]ethynyl-triethylsilane?
The IUPAC name of 2-[6,16-dibromo-12-(2-triethylsilylethynyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]ethynyl-triethylsilane (CID 59318917) is 2-[6,16-dibromo-12-(2-triethylsilylethynyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]ethynyl-triethylsilane.
What is the SMILES notation for 2-[6,16-dibromo-12-(2-triethylsilylethynyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]ethynyl-triethylsilane?
The canonical SMILES for 2-[6,16-dibromo-12-(2-triethylsilylethynyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]ethynyl-triethylsilane is CC[Si](C#Cc1c2sc3ccc(Br)cc3c2c(C#C[Si](CC)(CC)CC)c2sc3ccc(Br)cc3c12)(CC)CC.
What is the InChIKey of 2-[6,16-dibromo-12-(2-triethylsilylethynyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]ethynyl-triethylsilane?
The InChIKey is XDPTVQLNKAGVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Br2S2Si2/c1-7-39(8-2,9-3)19-17-25-31-27-21-23(35)13-15-29(27)38-34(31)26(18-20-40(10-4,11-5)12-6)32-28-22-24(36)14-16-30(28)37-33(25)32/h13-16,21-22H,7-12H2,1-6H3.
What are the key properties of 2-[6,16-dibromo-12-(2-triethylsilylethynyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]ethynyl-triethylsilane?
2-[6,16-dibromo-12-(2-triethylsilylethynyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]ethynyl-triethylsilane has a molecular weight of 724.78 g/mol, XLogP of 12.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,16-dibromo-12-(2-triethylsilylethynyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]ethynyl-triethylsilane is sourced from PubChem (CID 59318917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).