trimethyl-[2-[12,21,27-tris(2-trimethylsilylethynyl)-4-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]ethynyl]silane

C48H52Si4 — CID 54765406

IUPACtrimethyl-[2-[12,21,27-tris(2-trimethylsilylethynyl)-4-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]ethynyl]silane
SMILESC[Si](C)(C)C#Cc1cccc2c1C1c3c(C#C[Si](C)(C)C)cccc3C2C2c3c(C#C[Si](C)(C)C)cccc3C1c1cccc(C#C[Si](C)(C)C)c12
InChIInChI=1S/C48H52Si4/c1-49(2,3)29-25-33-17-13-21-37-41(33)47-42-34(26-30-50(4,5)6)18-14-22-38(42)45(37)48-43-35(27-31-51(7,8)9)19-15-23-39(43)46(47)40-24-16-20-36(44(40)48)28-32-52(10,11)12/h13-24,45-48H,1-12H3
InChIKeyKICCJZCACHFYOV-UHFFFAOYSA-N
MW741.29 g/mol
LogP11.47
Rot. Bonds

About trimethyl-[2-[12,21,27-tris(2-trimethylsilylethynyl)-4-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]ethynyl]silane

trimethyl-[2-[12,21,27-tris(2-trimethylsilylethynyl)-4-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]ethynyl]silane (PubChem CID 54765406) has the molecular formula C48H52Si4 and a molecular weight of 741.29 g/mol. Its IUPAC name is trimethyl-[2-[12,21,27-tris(2-trimethylsilylethynyl)-4-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]ethynyl]silane.

Molecular Properties

Compound Nametrimethyl-[2-[12,21,27-tris(2-trimethylsilylethynyl)-4-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]ethynyl]silane
PubChem CID54765406
Molecular FormulaC48H52Si4
Molecular Weight741.29 g/mol
Exact Mass740.31
IUPAC Nametrimethyl-[2-[12,21,27-tris(2-trimethylsilylethynyl)-4-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]ethynyl]silane
SMILESC[Si](C)(C)C#Cc1cccc2c1C1c3c(C#C[Si](C)(C)C)cccc3C2C2c3c(C#C[Si](C)(C)C)cccc3C1c1cccc(C#C[Si](C)(C)C)c12
InChIInChI=1S/C48H52Si4/c1-49(2,3)29-25-33-17-13-21-37-41(33)47-42-34(26-30-50(4,5)6)18-14-22-38(42)45(37)48-43-35(27-31-51(7,8)9)19-15-23-39(43)46(47)40-24-16-20-36(44(40)48)28-32-52(10,11)12/h13-24,45-48H,1-12H3
InChIKeyKICCJZCACHFYOV-UHFFFAOYSA-N
XLogP11.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.29
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze trimethyl-[2-[12,21,27-tris(2-trimethylsilylethynyl)-4-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]ethynyl]silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[12,21,27-tris(2-trimethylsilylethynyl)-4-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]ethynyl]silane?
The IUPAC name of trimethyl-[2-[12,21,27-tris(2-trimethylsilylethynyl)-4-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]ethynyl]silane (CID 54765406) is trimethyl-[2-[12,21,27-tris(2-trimethylsilylethynyl)-4-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]ethynyl]silane.
What is the SMILES notation for trimethyl-[2-[12,21,27-tris(2-trimethylsilylethynyl)-4-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]ethynyl]silane?
The canonical SMILES for trimethyl-[2-[12,21,27-tris(2-trimethylsilylethynyl)-4-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]ethynyl]silane is C[Si](C)(C)C#Cc1cccc2c1C1c3c(C#C[Si](C)(C)C)cccc3C2C2c3c(C#C[Si](C)(C)C)cccc3C1c1cccc(C#C[Si](C)(C)C)c12.
What is the InChIKey of trimethyl-[2-[12,21,27-tris(2-trimethylsilylethynyl)-4-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]ethynyl]silane?
The InChIKey is KICCJZCACHFYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52Si4/c1-49(2,3)29-25-33-17-13-21-37-41(33)47-42-34(26-30-50(4,5)6)18-14-22-38(42)45(37)48-43-35(27-31-51(7,8)9)19-15-23-39(43)46(47)40-24-16-20-36(44(40)48)28-32-52(10,11)12/h13-24,45-48H,1-12H3.
What are the key properties of trimethyl-[2-[12,21,27-tris(2-trimethylsilylethynyl)-4-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]ethynyl]silane?
trimethyl-[2-[12,21,27-tris(2-trimethylsilylethynyl)-4-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]ethynyl]silane has a molecular weight of 741.29 g/mol, XLogP of 11.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[12,21,27-tris(2-trimethylsilylethynyl)-4-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]ethynyl]silane is sourced from PubChem (CID 54765406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).