tri(propan-2-yl)-[2-[20-[2-tri(propan-2-yl)silylethynyl]-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]ethynyl]silane

C48H56Si2 — CID 58410794

IUPACtri(propan-2-yl)-[2-[20-[2-tri(propan-2-yl)silylethynyl]-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]ethynyl]silane
SMILESCC(C)[Si](C#Cc1ccc2c(ccc3c2ccc2c4ccc5cc(C#C[Si](C(C)C)(C(C)C)C(C)C)ccc5c4ccc32)c1)(C(C)C)C(C)C
InChIInChI=1S/C48H56Si2/c1-31(2)49(32(3)4,33(5)6)27-25-37-13-17-41-39(29-37)15-19-45-43(41)21-23-48-46-20-16-40-30-38(14-18-42(40)44(46)22-24-47(45)48)26-28-50(34(7)8,35(9)10)36(11)12/h13-24,29-36H,1-12H3
InChIKeyBOQVFCVOPICVSJ-UHFFFAOYSA-N
MW689.15 g/mol
LogP14.59
Rot. Bonds6

About tri(propan-2-yl)-[2-[20-[2-tri(propan-2-yl)silylethynyl]-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]ethynyl]silane

tri(propan-2-yl)-[2-[20-[2-tri(propan-2-yl)silylethynyl]-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]ethynyl]silane (PubChem CID 58410794) has the molecular formula C48H56Si2 and a molecular weight of 689.15 g/mol. Its IUPAC name is tri(propan-2-yl)-[2-[20-[2-tri(propan-2-yl)silylethynyl]-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]ethynyl]silane.

Molecular Properties

Compound Nametri(propan-2-yl)-[2-[20-[2-tri(propan-2-yl)silylethynyl]-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]ethynyl]silane
PubChem CID58410794
Molecular FormulaC48H56Si2
Molecular Weight689.15 g/mol
Exact Mass688.39
IUPAC Nametri(propan-2-yl)-[2-[20-[2-tri(propan-2-yl)silylethynyl]-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]ethynyl]silane
SMILESCC(C)[Si](C#Cc1ccc2c(ccc3c2ccc2c4ccc5cc(C#C[Si](C(C)C)(C(C)C)C(C)C)ccc5c4ccc32)c1)(C(C)C)C(C)C
InChIInChI=1S/C48H56Si2/c1-31(2)49(32(3)4,33(5)6)27-25-37-13-17-41-39(29-37)15-19-45-43(41)21-23-48-46-20-16-40-30-38(14-18-42(40)44(46)22-24-47(45)48)26-28-50(34(7)8,35(9)10)36(11)12/h13-24,29-36H,1-12H3
InChIKeyBOQVFCVOPICVSJ-UHFFFAOYSA-N
XLogP14.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.15
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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-[20-[2-tri(propan-2-yl)silylethynyl]-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]ethynyl]silane?
The IUPAC name of tri(propan-2-yl)-[2-[20-[2-tri(propan-2-yl)silylethynyl]-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]ethynyl]silane (CID 58410794) is tri(propan-2-yl)-[2-[20-[2-tri(propan-2-yl)silylethynyl]-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]ethynyl]silane.
What is the SMILES notation for tri(propan-2-yl)-[2-[20-[2-tri(propan-2-yl)silylethynyl]-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]ethynyl]silane?
The canonical SMILES for tri(propan-2-yl)-[2-[20-[2-tri(propan-2-yl)silylethynyl]-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]ethynyl]silane is CC(C)[Si](C#Cc1ccc2c(ccc3c2ccc2c4ccc5cc(C#C[Si](C(C)C)(C(C)C)C(C)C)ccc5c4ccc32)c1)(C(C)C)C(C)C.
What is the InChIKey of tri(propan-2-yl)-[2-[20-[2-tri(propan-2-yl)silylethynyl]-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]ethynyl]silane?
The InChIKey is BOQVFCVOPICVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56Si2/c1-31(2)49(32(3)4,33(5)6)27-25-37-13-17-41-39(29-37)15-19-45-43(41)21-23-48-46-20-16-40-30-38(14-18-42(40)44(46)22-24-47(45)48)26-28-50(34(7)8,35(9)10)36(11)12/h13-24,29-36H,1-12H3.
What are the key properties of tri(propan-2-yl)-[2-[20-[2-tri(propan-2-yl)silylethynyl]-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]ethynyl]silane?
tri(propan-2-yl)-[2-[20-[2-tri(propan-2-yl)silylethynyl]-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]ethynyl]silane has a molecular weight of 689.15 g/mol, XLogP of 14.59, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tri(propan-2-yl)-[2-[20-[2-tri(propan-2-yl)silylethynyl]-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]ethynyl]silane is sourced from PubChem (CID 58410794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).