4-[[3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]cyclopentyl]methyl]-7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C56H88S4Si2 — CID 90874559

About 4-[[3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]cyclopentyl]methyl]-7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

4-[[3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]cyclopentyl]methyl]-7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 90874559) has the molecular formula C56H88S4Si2 and a molecular weight of 945.76 g/mol. Its IUPAC name is 4-[[3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]cyclopentyl]methyl]-7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

• Compound Name: 4-[[3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]cyclopentyl]methyl]-7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
• PubChem CID: 90874559
• Molecular Formula: C56H88S4Si2
• Molecular Weight: 945.76 g/mol
• Exact Mass: 944.53
• IUPAC Name: 4-[[3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]cyclopentyl]methyl]-7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
• SMILES: CCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(C)sc2-c2sc(CC3CCC(c4cc5c(s4)-c4sc(C)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)C3)cc21
• InChI: InChI=1S/C56H88S4Si2/c1-11-19-23-41(15-5)35-61(36-42(16-6)24-20-12-2)49-29-39(9)57-53(49)55-51(61)33-47(59-55)32-45-27-28-46(31-45)48-34-52-56(60-48)54-50(30-40(10)58-54)62(52,37-43(17-7)25-21-13-3)38-44(18-8)26-22-14-4/h29-30,33-34,41-46H,11-28,31-32,35-38H2,1-10H3
• InChIKey: HCNKVWMUFZHNQZ-UHFFFAOYSA-N
• XLogP: 17.63
• TPSA: 0.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 27
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.76
LogP ≤ 5	17.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]cyclopentyl]methyl]-7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?

The IUPAC name of 4-[[3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]cyclopentyl]methyl]-7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 90874559) is 4-[[3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]cyclopentyl]methyl]-7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

What is the SMILES notation for 4-[[3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]cyclopentyl]methyl]-7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?

The canonical SMILES for 4-[[3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]cyclopentyl]methyl]-7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(C)sc2-c2sc(CC3CCC(c4cc5c(s4)-c4sc(C)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)C3)cc21.

What is the InChIKey of 4-[[3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]cyclopentyl]methyl]-7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?

The InChIKey is HCNKVWMUFZHNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H88S4Si2/c1-11-19-23-41(15-5)35-61(36-42(16-6)24-20-12-2)49-29-39(9)57-53(49)55-51(61)33-47(59-55)32-45-27-28-46(31-45)48-34-52-56(60-48)54-50(30-40(10)58-54)62(52,37-43(17-7)25-21-13-3)38-44(18-8)26-22-14-4/h29-30,33-34,41-46H,11-28,31-32,35-38H2,1-10H3.

What are the key properties of 4-[[3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]cyclopentyl]methyl]-7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?

4-[[3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]cyclopentyl]methyl]-7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 945.76 g/mol, XLogP of 17.63, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]cyclopentyl]methyl]-7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 90874559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).