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-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;(5-methylthiophen-2-yl)boronic acid

C83H89BBr2O2S7Si4 — CID 157100451

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;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;(5-methylthiophen-2-yl)boronic acid
SMILESCC[Si](C#Cc1c2sc3ccc(-c4ccc(C)s4)cc3c2c(C#C[Si](CC)(CC)CC)c2sc3ccc(-c4ccc(C)s4)cc3c12)(CC)CC.CC[Si](C#Cc1c2sc3ccc(Br)cc3c2c(C#C[Si](CC)(CC)CC)c2sc3ccc(Br)cc3c12)(CC)CC.Cc1ccc(B(O)O)s1
InChIInChI=1S/C44H46S4Si2.C34H36Br2S2Si2.C5H7BO2S/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;1-7-39(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;1-4-2-3-5(9-4)6(7)8/h15-22,27-28H,9-14H2,1-8H3;13-16,21-22H,7-12H2,1-6H3;2-3,7-8H,1H3
InChIKeyAFRZBLXZSPEHLP-UHFFFAOYSA-N
MW1626.06 g/mol
LogP27.78
Rot. Bonds15

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-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;(5-methylthiophen-2-yl)boronic acid

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-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;(5-methylthiophen-2-yl)boronic acid (PubChem CID 157100451) has the molecular formula C83H89BBr2O2S7Si4 and a molecular weight of 1626.06 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;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;(5-methylthiophen-2-yl)boronic acid.

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;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;(5-methylthiophen-2-yl)boronic acid
PubChem CID157100451
Molecular FormulaC83H89BBr2O2S7Si4
Molecular Weight1626.06 g/mol
Exact Mass1622.24
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;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;(5-methylthiophen-2-yl)boronic acid
SMILESCC[Si](C#Cc1c2sc3ccc(-c4ccc(C)s4)cc3c2c(C#C[Si](CC)(CC)CC)c2sc3ccc(-c4ccc(C)s4)cc3c12)(CC)CC.CC[Si](C#Cc1c2sc3ccc(Br)cc3c2c(C#C[Si](CC)(CC)CC)c2sc3ccc(Br)cc3c12)(CC)CC.Cc1ccc(B(O)O)s1
InChIInChI=1S/C44H46S4Si2.C34H36Br2S2Si2.C5H7BO2S/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;1-7-39(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;1-4-2-3-5(9-4)6(7)8/h15-22,27-28H,9-14H2,1-8H3;13-16,21-22H,7-12H2,1-6H3;2-3,7-8H,1H3
InChIKeyAFRZBLXZSPEHLP-UHFFFAOYSA-N
XLogP27.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001626.06
LogP ≤ 527.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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-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;(5-methylthiophen-2-yl)boronic acid with MolForge

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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;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;(5-methylthiophen-2-yl)boronic acid?
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;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;(5-methylthiophen-2-yl)boronic acid (CID 157100451) 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;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;(5-methylthiophen-2-yl)boronic acid.
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;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;(5-methylthiophen-2-yl)boronic acid?
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;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;(5-methylthiophen-2-yl)boronic acid is CC[Si](C#Cc1c2sc3ccc(-c4ccc(C)s4)cc3c2c(C#C[Si](CC)(CC)CC)c2sc3ccc(-c4ccc(C)s4)cc3c12)(CC)CC.CC[Si](C#Cc1c2sc3ccc(Br)cc3c2c(C#C[Si](CC)(CC)CC)c2sc3ccc(Br)cc3c12)(CC)CC.Cc1ccc(B(O)O)s1.
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;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;(5-methylthiophen-2-yl)boronic acid?
The InChIKey is AFRZBLXZSPEHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46S4Si2.C34H36Br2S2Si2.C5H7BO2S/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;1-7-39(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;1-4-2-3-5(9-4)6(7)8/h15-22,27-28H,9-14H2,1-8H3;13-16,21-22H,7-12H2,1-6H3;2-3,7-8H,1H3.
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-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;(5-methylthiophen-2-yl)boronic acid?
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-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;(5-methylthiophen-2-yl)boronic acid has a molecular weight of 1626.06 g/mol, XLogP of 27.78, 15 rotatable bonds, 2 hydrogen bond donors, and 9 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;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;(5-methylthiophen-2-yl)boronic acid is sourced from PubChem (CID 157100451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).