[4-(4-tert-butylphenyl)-2-methylinden-1-id-1-yl]-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+)

C54H61Cl2NOSiZr — CID 168786629

About [4-(4-tert-butylphenyl)-2-methylinden-1-id-1-yl]-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+)

[4-(4-tert-butylphenyl)-2-methylinden-1-id-1-yl]-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+) (PubChem CID 168786629) has the molecular formula C54H61Cl2NOSiZr and a molecular weight of 930.30 g/mol. Its IUPAC name is [4-(4-tert-butylphenyl)-2-methylinden-1-id-1-yl]-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+).

Molecular Properties

• Compound Name: [4-(4-tert-butylphenyl)-2-methylinden-1-id-1-yl]-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+)
• PubChem CID: 168786629
• Molecular Formula: C54H61Cl2NOSiZr
• Molecular Weight: 930.30 g/mol
• Exact Mass: 927.29
• IUPAC Name: [4-(4-tert-butylphenyl)-2-methylinden-1-id-1-yl]-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+)
• SMILES: Cc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[c-]1[Si](C)(CCCCCCOC(C)(C)C)[c-]1c(C)cc2c(-c3ccc4c(c3)c3ccccc3n4C)cccc21.Cl[Zr+2]Cl
• InChI: InChI=1S/C54H61NOSi.2ClH.Zr/c1-36-33-46-41(38-25-28-40(29-26-38)53(3,4)5)20-17-22-44(46)51(36)57(10,32-16-12-11-15-31-56-54(6,7)8)52-37(2)34-47-42(21-18-23-45(47)52)39-27-30-50-48(35-39)43-19-13-14-24-49(43)55(50)9;;;/h13-14,17-30,33-35H,11-12,15-16,31-32H2,1-10H3;2*1H;/q-2;;;+4/p-2
• InChIKey: XIZGXRFQJNWESC-UHFFFAOYSA-L
• XLogP: 15.27
• TPSA: 14.16 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.30
LogP ≤ 5	15.27
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 [4-(4-tert-butylphenyl)-2-methylinden-1-id-1-yl]-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+)?

The IUPAC name of [4-(4-tert-butylphenyl)-2-methylinden-1-id-1-yl]-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+) (CID 168786629) is [4-(4-tert-butylphenyl)-2-methylinden-1-id-1-yl]-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+).

What is the SMILES notation for [4-(4-tert-butylphenyl)-2-methylinden-1-id-1-yl]-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+)?

The canonical SMILES for [4-(4-tert-butylphenyl)-2-methylinden-1-id-1-yl]-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+) is Cc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[c-]1[Si](C)(CCCCCCOC(C)(C)C)[c-]1c(C)cc2c(-c3ccc4c(c3)c3ccccc3n4C)cccc21.Cl[Zr+2]Cl.

What is the InChIKey of [4-(4-tert-butylphenyl)-2-methylinden-1-id-1-yl]-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+)?

The InChIKey is XIZGXRFQJNWESC-UHFFFAOYSA-L. The full InChI is InChI=1S/C54H61NOSi.2ClH.Zr/c1-36-33-46-41(38-25-28-40(29-26-38)53(3,4)5)20-17-22-44(46)51(36)57(10,32-16-12-11-15-31-56-54(6,7)8)52-37(2)34-47-42(21-18-23-45(47)52)39-27-30-50-48(35-39)43-19-13-14-24-49(43)55(50)9;;;/h13-14,17-30,33-35H,11-12,15-16,31-32H2,1-10H3;2*1H;/q-2;;;+4/p-2.

What are the key properties of [4-(4-tert-butylphenyl)-2-methylinden-1-id-1-yl]-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+)?

[4-(4-tert-butylphenyl)-2-methylinden-1-id-1-yl]-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+) has a molecular weight of 930.30 g/mol, XLogP of 15.27, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-tert-butylphenyl)-2-methylinden-1-id-1-yl]-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+) is sourced from PubChem (CID 168786629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).