tri(propan-2-yl)-[2-(12-prop-1-ynyl-4,10,16-trithiapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-1,3(7),5,8,11,13(17),14-heptaen-8-yl)ethynyl]silane

C28H28S3Si — CID 158875865

IUPACtri(propan-2-yl)-[2-(12-prop-1-ynyl-4,10,16-trithiapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-1,3(7),5,8,11,13(17),14-heptaen-8-yl)ethynyl]silane
SMILESCC#CC1=c2sc3c(c2-c2sccc21)-c1sccc1C=3C#C[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C28H28S3Si/c1-8-9-19-20-10-13-29-25(20)23-24-26-21(11-14-30-26)22(28(24)31-27(19)23)12-15-32(16(2)3,17(4)5)18(6)7/h10-11,13-14,16-18H,1-7H3
InChIKeyJUEKOSMLEPXCRR-UHFFFAOYSA-N
MW488.82 g/mol
LogP7.47
Rot. Bonds3

About tri(propan-2-yl)-[2-(12-prop-1-ynyl-4,10,16-trithiapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-1,3(7),5,8,11,13(17),14-heptaen-8-yl)ethynyl]silane

tri(propan-2-yl)-[2-(12-prop-1-ynyl-4,10,16-trithiapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-1,3(7),5,8,11,13(17),14-heptaen-8-yl)ethynyl]silane (PubChem CID 158875865) has the molecular formula C28H28S3Si and a molecular weight of 488.82 g/mol. Its IUPAC name is tri(propan-2-yl)-[2-(12-prop-1-ynyl-4,10,16-trithiapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-1,3(7),5,8,11,13(17),14-heptaen-8-yl)ethynyl]silane.

Molecular Properties

Compound Nametri(propan-2-yl)-[2-(12-prop-1-ynyl-4,10,16-trithiapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-1,3(7),5,8,11,13(17),14-heptaen-8-yl)ethynyl]silane
PubChem CID158875865
Molecular FormulaC28H28S3Si
Molecular Weight488.82 g/mol
Exact Mass488.11
IUPAC Nametri(propan-2-yl)-[2-(12-prop-1-ynyl-4,10,16-trithiapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-1,3(7),5,8,11,13(17),14-heptaen-8-yl)ethynyl]silane
SMILESCC#CC1=c2sc3c(c2-c2sccc21)-c1sccc1C=3C#C[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C28H28S3Si/c1-8-9-19-20-10-13-29-25(20)23-24-26-21(11-14-30-26)22(28(24)31-27(19)23)12-15-32(16(2)3,17(4)5)18(6)7/h10-11,13-14,16-18H,1-7H3
InChIKeyJUEKOSMLEPXCRR-UHFFFAOYSA-N
XLogP7.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.82
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tri(propan-2-yl)-[2-(12-prop-1-ynyl-4,10,16-trithiapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-1,3(7),5,8,11,13(17),14-heptaen-8-yl)ethynyl]silane?
The IUPAC name of tri(propan-2-yl)-[2-(12-prop-1-ynyl-4,10,16-trithiapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-1,3(7),5,8,11,13(17),14-heptaen-8-yl)ethynyl]silane (CID 158875865) is tri(propan-2-yl)-[2-(12-prop-1-ynyl-4,10,16-trithiapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-1,3(7),5,8,11,13(17),14-heptaen-8-yl)ethynyl]silane.
What is the SMILES notation for tri(propan-2-yl)-[2-(12-prop-1-ynyl-4,10,16-trithiapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-1,3(7),5,8,11,13(17),14-heptaen-8-yl)ethynyl]silane?
The canonical SMILES for tri(propan-2-yl)-[2-(12-prop-1-ynyl-4,10,16-trithiapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-1,3(7),5,8,11,13(17),14-heptaen-8-yl)ethynyl]silane is CC#CC1=c2sc3c(c2-c2sccc21)-c1sccc1C=3C#C[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of tri(propan-2-yl)-[2-(12-prop-1-ynyl-4,10,16-trithiapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-1,3(7),5,8,11,13(17),14-heptaen-8-yl)ethynyl]silane?
The InChIKey is JUEKOSMLEPXCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28S3Si/c1-8-9-19-20-10-13-29-25(20)23-24-26-21(11-14-30-26)22(28(24)31-27(19)23)12-15-32(16(2)3,17(4)5)18(6)7/h10-11,13-14,16-18H,1-7H3.
What are the key properties of tri(propan-2-yl)-[2-(12-prop-1-ynyl-4,10,16-trithiapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-1,3(7),5,8,11,13(17),14-heptaen-8-yl)ethynyl]silane?
tri(propan-2-yl)-[2-(12-prop-1-ynyl-4,10,16-trithiapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-1,3(7),5,8,11,13(17),14-heptaen-8-yl)ethynyl]silane has a molecular weight of 488.82 g/mol, XLogP of 7.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tri(propan-2-yl)-[2-(12-prop-1-ynyl-4,10,16-trithiapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-1,3(7),5,8,11,13(17),14-heptaen-8-yl)ethynyl]silane is sourced from PubChem (CID 158875865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).