triethyl-[2-[12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaen-2-yl]ethynyl]silane

C34H40S2Si2 — CID 132519403

IUPACtriethyl-[2-[12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaen-2-yl]ethynyl]silane
SMILESCC[Si](C#CC1c2cc3ccsc3cc2C(C#C[Si](CC)(CC)CC)c2cc3ccsc3cc21)(CC)CC
InChIInChI=1S/C34H40S2Si2/c1-7-37(8-2,9-3)19-15-27-29-21-25-13-17-36-34(25)24-32(29)28(16-20-38(10-4,11-5)12-6)30-22-26-14-18-35-33(26)23-31(27)30/h13-14,17-18,21-24,27-28H,7-12H2,1-6H3
InChIKeyVYWSBFBDALKYND-UHFFFAOYSA-N
MW569.00 g/mol
LogP10.80
Rot. Bonds6

About triethyl-[2-[12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaen-2-yl]ethynyl]silane

triethyl-[2-[12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaen-2-yl]ethynyl]silane (PubChem CID 132519403) has the molecular formula C34H40S2Si2 and a molecular weight of 569.00 g/mol. Its IUPAC name is triethyl-[2-[12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaen-2-yl]ethynyl]silane.

Molecular Properties

Compound Nametriethyl-[2-[12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaen-2-yl]ethynyl]silane
PubChem CID132519403
Molecular FormulaC34H40S2Si2
Molecular Weight569.00 g/mol
Exact Mass568.21
IUPAC Nametriethyl-[2-[12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaen-2-yl]ethynyl]silane
SMILESCC[Si](C#CC1c2cc3ccsc3cc2C(C#C[Si](CC)(CC)CC)c2cc3ccsc3cc21)(CC)CC
InChIInChI=1S/C34H40S2Si2/c1-7-37(8-2,9-3)19-15-27-29-21-25-13-17-36-34(25)24-32(29)28(16-20-38(10-4,11-5)12-6)30-22-26-14-18-35-33(26)23-31(27)30/h13-14,17-18,21-24,27-28H,7-12H2,1-6H3
InChIKeyVYWSBFBDALKYND-UHFFFAOYSA-N
XLogP10.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.00
LogP ≤ 510.80
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 triethyl-[2-[12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaen-2-yl]ethynyl]silane with MolForge

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Related Compounds

triethyl-[2-[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]silane
CID 59204158
tri(butan-2-yl)-[2-(6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,16,19-nonaen-2-yl)ethynyl]silane
CID 122390718
2H-thieno[2,3-f]benzotriazole
CID 90249375
5-(2-methylbutan-2-yl)-1-benzothiophene
CID 137451067
7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene;propane
CID 142370528
(5S)-5-[(5S)-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-5-yl]-6,7-dihydro-5H-cyclopenta[f][1]benzothiole
CID 154713358
tri(heptan-4-yl)-[2-[16-[2-tri(heptan-4-yl)silylethynyl]-8,22-dithia-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3,5(13),6,9,11,14,16,18,20,23,25,27-tridecaen-2-yl]ethynyl]silane
CID 59467648
5-(ethoxymethyl)-1-benzothiophene
CID 102099380
1-benzothiophene-5,6-dicarbonitrile
CID 14716418
5,6-ditert-butyl-1-benzothiophene
CID 58774764
5-(2-methylpentan-2-yl)-1-benzothiophene
CID 134565390
5-methylthieno[2,3-c]pyridine
CID 21416670

Frequently Asked Questions

What is the IUPAC name of triethyl-[2-[12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaen-2-yl]ethynyl]silane?
The IUPAC name of triethyl-[2-[12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaen-2-yl]ethynyl]silane (CID 132519403) is triethyl-[2-[12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaen-2-yl]ethynyl]silane.
What is the SMILES notation for triethyl-[2-[12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaen-2-yl]ethynyl]silane?
The canonical SMILES for triethyl-[2-[12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaen-2-yl]ethynyl]silane is CC[Si](C#CC1c2cc3ccsc3cc2C(C#C[Si](CC)(CC)CC)c2cc3ccsc3cc21)(CC)CC.
What is the InChIKey of triethyl-[2-[12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaen-2-yl]ethynyl]silane?
The InChIKey is VYWSBFBDALKYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40S2Si2/c1-7-37(8-2,9-3)19-15-27-29-21-25-13-17-36-34(25)24-32(29)28(16-20-38(10-4,11-5)12-6)30-22-26-14-18-35-33(26)23-31(27)30/h13-14,17-18,21-24,27-28H,7-12H2,1-6H3.
What are the key properties of triethyl-[2-[12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaen-2-yl]ethynyl]silane?
triethyl-[2-[12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaen-2-yl]ethynyl]silane has a molecular weight of 569.00 g/mol, XLogP of 10.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-[12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaen-2-yl]ethynyl]silane is sourced from PubChem (CID 132519403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).