(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,6-trimethoxy-2-methylphenyl)silane

C39H52O9Si — CID 173473797

About (1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,6-trimethoxy-2-methylphenyl)silane

(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,6-trimethoxy-2-methylphenyl)silane (PubChem CID 173473797) has the molecular formula C39H52O9Si and a molecular weight of 692.92 g/mol. Its IUPAC name is (1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,6-trimethoxy-2-methylphenyl)silane.

Molecular Properties

• Compound Name: (1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,6-trimethoxy-2-methylphenyl)silane
• PubChem CID: 173473797
• Molecular Formula: C39H52O9Si
• Molecular Weight: 692.92 g/mol
• Exact Mass: 692.34
• IUPAC Name: (1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,6-trimethoxy-2-methylphenyl)silane
• SMILES: COc1cc(OC)c([Si](c2c(OC)cc(OC)c(OC)c2C)(c2c(OC)cc(OC)c(OC)c2C)C2(C)C=C(C)C(C)=C2C)c(C)c1OC
• InChI: InChI=1S/C39H52O9Si/c1-21-20-39(7,26(6)22(21)2)49(36-23(3)33(46-14)27(40-8)17-30(36)43-11,37-24(4)34(47-15)28(41-9)18-31(37)44-12)38-25(5)35(48-16)29(42-10)19-32(38)45-13/h17-20H,1-16H3
• InChIKey: FZPMSDSNIVHPLS-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 83.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.92
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,6-trimethoxy-2-methylphenyl)silane?

The IUPAC name of (1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,6-trimethoxy-2-methylphenyl)silane (CID 173473797) is (1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,6-trimethoxy-2-methylphenyl)silane.

What is the SMILES notation for (1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,6-trimethoxy-2-methylphenyl)silane?

The canonical SMILES for (1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,6-trimethoxy-2-methylphenyl)silane is COc1cc(OC)c([Si](c2c(OC)cc(OC)c(OC)c2C)(c2c(OC)cc(OC)c(OC)c2C)C2(C)C=C(C)C(C)=C2C)c(C)c1OC.

What is the InChIKey of (1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,6-trimethoxy-2-methylphenyl)silane?

The InChIKey is FZPMSDSNIVHPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52O9Si/c1-21-20-39(7,26(6)22(21)2)49(36-23(3)33(46-14)27(40-8)17-30(36)43-11,37-24(4)34(47-15)28(41-9)18-31(37)44-12)38-25(5)35(48-16)29(42-10)19-32(38)45-13/h17-20H,1-16H3.

What are the key properties of (1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,6-trimethoxy-2-methylphenyl)silane?

(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,6-trimethoxy-2-methylphenyl)silane has a molecular weight of 692.92 g/mol, XLogP of 6.22, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-tris(3,4,6-trimethoxy-2-methylphenyl)silane is sourced from PubChem (CID 173473797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).