carbanide;dichlorozirconium;bis([3-methanidyl-1-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane)

C58H112Cl2O4Si4Zr-4 — CID 58666136

About carbanide;dichlorozirconium;bis([3-methanidyl-1-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane)

carbanide;dichlorozirconium;bis([3-methanidyl-1-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane) (PubChem CID 58666136) has the molecular formula C58H112Cl2O4Si4Zr-4 and a molecular weight of 1148.00 g/mol. Its IUPAC name is carbanide;dichlorozirconium;bis([3-methanidyl-1-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane).

Molecular Properties

• Compound Name: carbanide;dichlorozirconium;bis([3-methanidyl-1-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane)
• PubChem CID: 58666136
• Molecular Formula: C58H112Cl2O4Si4Zr-4
• Molecular Weight: 1148.00 g/mol
• Exact Mass: 1144.61
• IUPAC Name: carbanide;dichlorozirconium;bis([3-methanidyl-1-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane)
• SMILES: Cl[Zr]Cl.[CH2-]C1CC(O[Si](C(C)C)(C(C)C)C(C)C)C2C=CC=C(O[Si](C(C)C)(C(C)C)C(C)C)C12.[CH2-]C1CC(O[Si](C(C)C)(C(C)C)C(C)C)C2C=CC=C(O[Si](C(C)C)(C(C)C)C(C)C)C12.[CH3-].[CH3-]
• InChI: InChI=1S/2C28H53O2Si2.2CH3.2ClH.Zr/c2*1-18(2)31(19(3)4,20(5)6)29-26-16-14-15-25-27(17-24(13)28(25)26)30-32(21(7)8,22(9)10)23(11)12;;;;;/h2*14-16,18-25,27-28H,13,17H2,1-12H3;2*1H3;2*1H;/q4*-1;;;+2/p-2
• InChIKey: COYHIJLFSUMDCT-UHFFFAOYSA-L
• XLogP: 20.84
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1148.00
LogP ≤ 5	20.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanide;dichlorozirconium;bis([3-methanidyl-1-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane)?

The IUPAC name of carbanide;dichlorozirconium;bis([3-methanidyl-1-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane) (CID 58666136) is carbanide;dichlorozirconium;bis([3-methanidyl-1-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane).

What is the SMILES notation for carbanide;dichlorozirconium;bis([3-methanidyl-1-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane)?

The canonical SMILES for carbanide;dichlorozirconium;bis([3-methanidyl-1-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane) is Cl[Zr]Cl.[CH2-]C1CC(O[Si](C(C)C)(C(C)C)C(C)C)C2C=CC=C(O[Si](C(C)C)(C(C)C)C(C)C)C12.[CH2-]C1CC(O[Si](C(C)C)(C(C)C)C(C)C)C2C=CC=C(O[Si](C(C)C)(C(C)C)C(C)C)C12.[CH3-].[CH3-].

What is the InChIKey of carbanide;dichlorozirconium;bis([3-methanidyl-1-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane)?

The InChIKey is COYHIJLFSUMDCT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H53O2Si2.2CH3.2ClH.Zr/c2*1-18(2)31(19(3)4,20(5)6)29-26-16-14-15-25-27(17-24(13)28(25)26)30-32(21(7)8,22(9)10)23(11)12;;;;;/h2*14-16,18-25,27-28H,13,17H2,1-12H3;2*1H3;2*1H;/q4*-1;;;+2/p-2.

What are the key properties of carbanide;dichlorozirconium;bis([3-methanidyl-1-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane)?

carbanide;dichlorozirconium;bis([3-methanidyl-1-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane) has a molecular weight of 1148.00 g/mol, XLogP of 20.84, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;dichlorozirconium;bis([3-methanidyl-1-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane) is sourced from PubChem (CID 58666136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).