dichlorozirconium(2+);diethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]silane

C42H51Cl2NOSiZr — CID 168786523

IUPACdichlorozirconium(2+);diethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]silane
SMILESCC[Si](CC)([c-]1ccc(CCCCCCOC(C)(C)C)c1)[c-]1c(C)cc2c(-c3ccc4c(c3)c3ccccc3n4C)cccc21.Cl[Zr+2]Cl
InChIInChI=1S/C42H51NOSi.2ClH.Zr/c1-8-45(9-2,33-24-22-31(28-33)17-12-10-11-15-26-44-42(4,5)6)41-30(3)27-37-34(19-16-20-36(37)41)32-23-25-40-38(29-32)35-18-13-14-21-39(35)43(40)7;;;/h13-14,16,18-25,27-29H,8-12,15,17,26H2,1-7H3;2*1H;/q-2;;;+4/p-2
InChIKeyINHCZSKVOCDGKU-UHFFFAOYSA-L
MW776.09 g/mol
LogP11.80
Rot. Bonds12

About dichlorozirconium(2+);diethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]silane

dichlorozirconium(2+);diethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]silane (PubChem CID 168786523) has the molecular formula C42H51Cl2NOSiZr and a molecular weight of 776.09 g/mol. Its IUPAC name is dichlorozirconium(2+);diethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]silane.

Molecular Properties

Compound Namedichlorozirconium(2+);diethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]silane
PubChem CID168786523
Molecular FormulaC42H51Cl2NOSiZr
Molecular Weight776.09 g/mol
Exact Mass773.22
IUPAC Namedichlorozirconium(2+);diethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]silane
SMILESCC[Si](CC)([c-]1ccc(CCCCCCOC(C)(C)C)c1)[c-]1c(C)cc2c(-c3ccc4c(c3)c3ccccc3n4C)cccc21.Cl[Zr+2]Cl
InChIInChI=1S/C42H51NOSi.2ClH.Zr/c1-8-45(9-2,33-24-22-31(28-33)17-12-10-11-15-26-44-42(4,5)6)41-30(3)27-37-34(19-16-20-36(37)41)32-23-25-40-38(29-32)35-18-13-14-21-39(35)43(40)7;;;/h13-14,16,18-25,27-29H,8-12,15,17,26H2,1-7H3;2*1H;/q-2;;;+4/p-2
InChIKeyINHCZSKVOCDGKU-UHFFFAOYSA-L
XLogP11.80
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.09
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of dichlorozirconium(2+);diethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]silane?
The IUPAC name of dichlorozirconium(2+);diethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]silane (CID 168786523) is dichlorozirconium(2+);diethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]silane.
What is the SMILES notation for dichlorozirconium(2+);diethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]silane?
The canonical SMILES for dichlorozirconium(2+);diethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]silane is CC[Si](CC)([c-]1ccc(CCCCCCOC(C)(C)C)c1)[c-]1c(C)cc2c(-c3ccc4c(c3)c3ccccc3n4C)cccc21.Cl[Zr+2]Cl.
What is the InChIKey of dichlorozirconium(2+);diethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]silane?
The InChIKey is INHCZSKVOCDGKU-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H51NOSi.2ClH.Zr/c1-8-45(9-2,33-24-22-31(28-33)17-12-10-11-15-26-44-42(4,5)6)41-30(3)27-37-34(19-16-20-36(37)41)32-23-25-40-38(29-32)35-18-13-14-21-39(35)43(40)7;;;/h13-14,16,18-25,27-29H,8-12,15,17,26H2,1-7H3;2*1H;/q-2;;;+4/p-2.
What are the key properties of dichlorozirconium(2+);diethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]silane?
dichlorozirconium(2+);diethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]silane has a molecular weight of 776.09 g/mol, XLogP of 11.80, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium(2+);diethyl-[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-2,4-dien-1-yl]silane is sourced from PubChem (CID 168786523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).