dichlorozirconium(2+);inden-1-id-1-yl-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane

C46H51Cl2NOSiZr — CID 168786549

IUPACdichlorozirconium(2+);inden-1-id-1-yl-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane
SMILESCc1cc2c(-c3ccc4c(c3)c3ccccc3n4C)c3c(cc2[c-]1[Si](C)(CCCCCCOC(C)(C)C)[c-]1ccc2ccccc21)CCC3.Cl[Zr+2]Cl
InChIInChI=1S/C46H51NOSi.2ClH.Zr/c1-31-28-39-40(29-33-17-15-20-36(33)44(39)34-22-24-42-38(30-34)37-19-11-12-21-41(37)47(42)5)45(31)49(6,27-14-8-7-13-26-48-46(2,3)4)43-25-23-32-16-9-10-18-35(32)43;;;/h9-12,16,18-19,21-25,28-30H,7-8,13-15,17,20,26-27H2,1-6H3;2*1H;/q-2;;;+4/p-2
InChIKeyFGDYBSMJSAADHM-UHFFFAOYSA-L
MW824.14 g/mol
LogP12.48
Rot. Bonds10

About dichlorozirconium(2+);inden-1-id-1-yl-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane

dichlorozirconium(2+);inden-1-id-1-yl-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane (PubChem CID 168786549) has the molecular formula C46H51Cl2NOSiZr and a molecular weight of 824.14 g/mol. Its IUPAC name is dichlorozirconium(2+);inden-1-id-1-yl-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane.

Molecular Properties

Compound Namedichlorozirconium(2+);inden-1-id-1-yl-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane
PubChem CID168786549
Molecular FormulaC46H51Cl2NOSiZr
Molecular Weight824.14 g/mol
Exact Mass821.22
IUPAC Namedichlorozirconium(2+);inden-1-id-1-yl-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane
SMILESCc1cc2c(-c3ccc4c(c3)c3ccccc3n4C)c3c(cc2[c-]1[Si](C)(CCCCCCOC(C)(C)C)[c-]1ccc2ccccc21)CCC3.Cl[Zr+2]Cl
InChIInChI=1S/C46H51NOSi.2ClH.Zr/c1-31-28-39-40(29-33-17-15-20-36(33)44(39)34-22-24-42-38(30-34)37-19-11-12-21-41(37)47(42)5)45(31)49(6,27-14-8-7-13-26-48-46(2,3)4)43-25-23-32-16-9-10-18-35(32)43;;;/h9-12,16,18-19,21-25,28-30H,7-8,13-15,17,20,26-27H2,1-6H3;2*1H;/q-2;;;+4/p-2
InChIKeyFGDYBSMJSAADHM-UHFFFAOYSA-L
XLogP12.48
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.14
LogP ≤ 512.48
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+);inden-1-id-1-yl-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane?
The IUPAC name of dichlorozirconium(2+);inden-1-id-1-yl-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane (CID 168786549) is dichlorozirconium(2+);inden-1-id-1-yl-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane.
What is the SMILES notation for dichlorozirconium(2+);inden-1-id-1-yl-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane?
The canonical SMILES for dichlorozirconium(2+);inden-1-id-1-yl-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane is Cc1cc2c(-c3ccc4c(c3)c3ccccc3n4C)c3c(cc2[c-]1[Si](C)(CCCCCCOC(C)(C)C)[c-]1ccc2ccccc21)CCC3.Cl[Zr+2]Cl.
What is the InChIKey of dichlorozirconium(2+);inden-1-id-1-yl-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane?
The InChIKey is FGDYBSMJSAADHM-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H51NOSi.2ClH.Zr/c1-31-28-39-40(29-33-17-15-20-36(33)44(39)34-22-24-42-38(30-34)37-19-11-12-21-41(37)47(42)5)45(31)49(6,27-14-8-7-13-26-48-46(2,3)4)43-25-23-32-16-9-10-18-35(32)43;;;/h9-12,16,18-19,21-25,28-30H,7-8,13-15,17,20,26-27H2,1-6H3;2*1H;/q-2;;;+4/p-2.
What are the key properties of dichlorozirconium(2+);inden-1-id-1-yl-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane?
dichlorozirconium(2+);inden-1-id-1-yl-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane has a molecular weight of 824.14 g/mol, XLogP of 12.48, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium(2+);inden-1-id-1-yl-methyl-[2-methyl-4-(9-methylcarbazol-3-yl)-6,7-dihydro-5H-s-indacen-1-id-1-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane is sourced from PubChem (CID 168786549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).