trimethyl-[2-methyl-1-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)prop-1-enyl]sulfanylsilane

C27H28SSi — CID 101476212

About trimethyl-[2-methyl-1-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)prop-1-enyl]sulfanylsilane

trimethyl-[2-methyl-1-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)prop-1-enyl]sulfanylsilane (PubChem CID 101476212) has the molecular formula C27H28SSi and a molecular weight of 412.67 g/mol. Its IUPAC name is trimethyl-[2-methyl-1-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)prop-1-enyl]sulfanylsilane.

Molecular Properties

• Compound Name: trimethyl-[2-methyl-1-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)prop-1-enyl]sulfanylsilane
• PubChem CID: 101476212
• Molecular Formula: C27H28SSi
• Molecular Weight: 412.67 g/mol
• Exact Mass: 412.17
• IUPAC Name: trimethyl-[2-methyl-1-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)prop-1-enyl]sulfanylsilane
• SMILES: CC(C)=C(S[Si](C)(C)C)C12c3ccccc3C(c3ccccc31)c1ccccc12
• InChI: InChI=1S/C27H28SSi/c1-18(2)26(28-29(3,4)5)27-22-15-9-6-12-19(22)25(20-13-7-10-16-23(20)27)21-14-8-11-17-24(21)27/h6-17,25H,1-5H3
• InChIKey: KUUNNVSBBMWOQY-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.67
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-methyl-1-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)prop-1-enyl]sulfanylsilane?

The IUPAC name of trimethyl-[2-methyl-1-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)prop-1-enyl]sulfanylsilane (CID 101476212) is trimethyl-[2-methyl-1-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)prop-1-enyl]sulfanylsilane.

What is the SMILES notation for trimethyl-[2-methyl-1-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)prop-1-enyl]sulfanylsilane?

The canonical SMILES for trimethyl-[2-methyl-1-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)prop-1-enyl]sulfanylsilane is CC(C)=C(S[Si](C)(C)C)C12c3ccccc3C(c3ccccc31)c1ccccc12.

What is the InChIKey of trimethyl-[2-methyl-1-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)prop-1-enyl]sulfanylsilane?

The InChIKey is KUUNNVSBBMWOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28SSi/c1-18(2)26(28-29(3,4)5)27-22-15-9-6-12-19(22)25(20-13-7-10-16-23(20)27)21-14-8-11-17-24(21)27/h6-17,25H,1-5H3.

What are the key properties of trimethyl-[2-methyl-1-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)prop-1-enyl]sulfanylsilane?

trimethyl-[2-methyl-1-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)prop-1-enyl]sulfanylsilane has a molecular weight of 412.67 g/mol, XLogP of 7.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[2-methyl-1-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)prop-1-enyl]sulfanylsilane is sourced from PubChem (CID 101476212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).