carbanide;dichlorozirconium(2+);dimethyl-bis[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]silane

C42H74Cl2O2SiZr — CID 162279932

About carbanide;dichlorozirconium(2+);dimethyl-bis[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]silane

carbanide;dichlorozirconium(2+);dimethyl-bis[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]silane (PubChem CID 162279932) has the molecular formula C42H74Cl2O2SiZr and a molecular weight of 801.27 g/mol. Its IUPAC name is carbanide;dichlorozirconium(2+);dimethyl-bis[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]silane.

Molecular Properties

• Compound Name: carbanide;dichlorozirconium(2+);dimethyl-bis[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]silane
• PubChem CID: 162279932
• Molecular Formula: C42H74Cl2O2SiZr
• Molecular Weight: 801.27 g/mol
• Exact Mass: 798.39
• IUPAC Name: carbanide;dichlorozirconium(2+);dimethyl-bis[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]silane
• SMILES: CC(C)(C)OCCCCCCC1CC([Si](C)(C)C2CC(CCCCCCOC(C)(C)C)C3C=CC=CC32)C2C=CC=CC12.Cl[Zr+2]Cl.[CH3-].[CH3-]
• InChI: InChI=1S/C40H68O2Si.2CH3.2ClH.Zr/c1-39(2,3)41-27-19-11-9-13-21-31-29-37(35-25-17-15-23-33(31)35)43(7,8)38-30-32(34-24-16-18-26-36(34)38)22-14-10-12-20-28-42-40(4,5)6;;;;;/h15-18,23-26,31-38H,9-14,19-22,27-30H2,1-8H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
• InChIKey: CXBISPMDBHJGTH-UHFFFAOYSA-L
• XLogP: 14.00
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.27
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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(2+);dimethyl-bis[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]silane?

The IUPAC name of carbanide;dichlorozirconium(2+);dimethyl-bis[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]silane (CID 162279932) is carbanide;dichlorozirconium(2+);dimethyl-bis[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]silane.

What is the SMILES notation for carbanide;dichlorozirconium(2+);dimethyl-bis[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]silane?

The canonical SMILES for carbanide;dichlorozirconium(2+);dimethyl-bis[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]silane is CC(C)(C)OCCCCCCC1CC([Si](C)(C)C2CC(CCCCCCOC(C)(C)C)C3C=CC=CC32)C2C=CC=CC12.Cl[Zr+2]Cl.[CH3-].[CH3-].

What is the InChIKey of carbanide;dichlorozirconium(2+);dimethyl-bis[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]silane?

The InChIKey is CXBISPMDBHJGTH-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H68O2Si.2CH3.2ClH.Zr/c1-39(2,3)41-27-19-11-9-13-21-31-29-37(35-25-17-15-23-33(31)35)43(7,8)38-30-32(34-24-16-18-26-36(34)38)22-14-10-12-20-28-42-40(4,5)6;;;;;/h15-18,23-26,31-38H,9-14,19-22,27-30H2,1-8H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2.

What are the key properties of carbanide;dichlorozirconium(2+);dimethyl-bis[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]silane?

carbanide;dichlorozirconium(2+);dimethyl-bis[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]silane has a molecular weight of 801.27 g/mol, XLogP of 14.00, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;dichlorozirconium(2+);dimethyl-bis[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]silane is sourced from PubChem (CID 162279932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).