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

C32H36S2Si — CID 122390718

About 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

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 (PubChem CID 122390718) has the molecular formula C32H36S2Si and a molecular weight of 512.86 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 122390718
• Molecular Formula: C32H36S2Si
• Molecular Weight: 512.86 g/mol
• Exact Mass: 512.20
• IUPAC Name: 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
• SMILES: CCC(C)[Si](C#Cc1c2cc3sccc3cc2cc2cc3ccsc3cc12)(C(C)CC)C(C)CC
• InChI: InChI=1S/C32H36S2Si/c1-7-21(4)35(22(5)8-2,23(6)9-3)15-12-28-29-19-31-24(10-13-33-31)16-26(29)18-27-17-25-11-14-34-32(25)20-30(27)28/h10-11,13-14,16-23H,7-9H2,1-6H3
• InChIKey: YRHZKWUDFXFAIG-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.86
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC(C)[Si](C#Cc1c2cc3sccc3cc2cc2cc3ccsc3cc12)(C(C)CC)C(C)CC.

What is the InChIKey of 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?

The InChIKey is YRHZKWUDFXFAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36S2Si/c1-7-21(4)35(22(5)8-2,23(6)9-3)15-12-28-29-19-31-24(10-13-33-31)16-26(29)18-27-17-25-11-14-34-32(25)20-30(27)28/h10-11,13-14,16-23H,7-9H2,1-6H3.

What are the key properties of 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?

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 has a molecular weight of 512.86 g/mol, XLogP of 11.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 122390718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).