2-[6,16-bis(5-methylthiophen-2-yl)-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

C44H46S4Si2 — CID 59318920

IUPAC2-[6,16-bis(5-methylthiophen-2-yl)-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(-c4ccc(C)s4)cc3c2c(C#C[Si](CC)(CC)CC)c2sc3ccc(-c4ccc(C)s4)cc3c12)(CC)CC
InChIInChI=1S/C44H46S4Si2/c1-9-49(10-2,11-3)25-23-33-41-35-27-31(37-19-15-29(7)45-37)17-21-39(35)48-44(41)34(24-26-50(12-4,13-5)14-6)42-36-28-32(38-20-16-30(8)46-38)18-22-40(36)47-43(33)42/h15-22,27-28H,9-14H2,1-8H3
InChIKeyYVAAZKOKGYGXTH-UHFFFAOYSA-N
MW759.29 g/mol
LogP15.29
Rot. Bonds8

About 2-[6,16-bis(5-methylthiophen-2-yl)-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-bis(5-methylthiophen-2-yl)-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 59318920) has the molecular formula C44H46S4Si2 and a molecular weight of 759.29 g/mol. Its IUPAC name is 2-[6,16-bis(5-methylthiophen-2-yl)-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-bis(5-methylthiophen-2-yl)-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 CID59318920
Molecular FormulaC44H46S4Si2
Molecular Weight759.29 g/mol
Exact Mass758.20
IUPAC Name2-[6,16-bis(5-methylthiophen-2-yl)-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(-c4ccc(C)s4)cc3c2c(C#C[Si](CC)(CC)CC)c2sc3ccc(-c4ccc(C)s4)cc3c12)(CC)CC
InChIInChI=1S/C44H46S4Si2/c1-9-49(10-2,11-3)25-23-33-41-35-27-31(37-19-15-29(7)45-37)17-21-39(35)48-44(41)34(24-26-50(12-4,13-5)14-6)42-36-28-32(38-20-16-30(8)46-38)18-22-40(36)47-43(33)42/h15-22,27-28H,9-14H2,1-8H3
InChIKeyYVAAZKOKGYGXTH-UHFFFAOYSA-N
XLogP15.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.29
LogP ≤ 515.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6,16-bis(5-methylthiophen-2-yl)-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-bis(5-methylthiophen-2-yl)-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 59318920) is 2-[6,16-bis(5-methylthiophen-2-yl)-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-bis(5-methylthiophen-2-yl)-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-bis(5-methylthiophen-2-yl)-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(-c4ccc(C)s4)cc3c2c(C#C[Si](CC)(CC)CC)c2sc3ccc(-c4ccc(C)s4)cc3c12)(CC)CC.
What is the InChIKey of 2-[6,16-bis(5-methylthiophen-2-yl)-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 YVAAZKOKGYGXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46S4Si2/c1-9-49(10-2,11-3)25-23-33-41-35-27-31(37-19-15-29(7)45-37)17-21-39(35)48-44(41)34(24-26-50(12-4,13-5)14-6)42-36-28-32(38-20-16-30(8)46-38)18-22-40(36)47-43(33)42/h15-22,27-28H,9-14H2,1-8H3.
What are the key properties of 2-[6,16-bis(5-methylthiophen-2-yl)-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-bis(5-methylthiophen-2-yl)-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 759.29 g/mol, XLogP of 15.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,16-bis(5-methylthiophen-2-yl)-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 59318920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).