bis(5,8-dimethylindeno[1,2-b]indol-10-id-10-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+)

C45H50Cl2N2OSiZr — CID 140721274

IUPACbis(5,8-dimethylindeno[1,2-b]indol-10-id-10-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+)
SMILESCc1ccc2c(c1)c1c(c3ccccc3[c-]1[Si](C)(CCCCCCOC(C)(C)C)[c-]1c3ccccc3c3c1c1cc(C)ccc1n3C)n2C.Cl[Zr+2]Cl
InChIInChI=1S/C45H50N2OSi.2ClH.Zr/c1-29-21-23-37-35(27-29)39-41(46(37)6)31-17-11-13-19-33(31)43(39)49(8,26-16-10-9-15-25-48-45(3,4)5)44-34-20-14-12-18-32(34)42-40(44)36-28-30(2)22-24-38(36)47(42)7;;;/h11-14,17-24,27-28H,9-10,15-16,25-26H2,1-8H3;2*1H;/q-2;;;+4/p-2
InChIKeyAFCDRSHZANCEKE-UHFFFAOYSA-L
MW825.12 g/mol
LogP12.28
Rot. Bonds9

About bis(5,8-dimethylindeno[1,2-b]indol-10-id-10-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+)

bis(5,8-dimethylindeno[1,2-b]indol-10-id-10-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+) (PubChem CID 140721274) has the molecular formula C45H50Cl2N2OSiZr and a molecular weight of 825.12 g/mol. Its IUPAC name is bis(5,8-dimethylindeno[1,2-b]indol-10-id-10-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+).

Molecular Properties

Compound Namebis(5,8-dimethylindeno[1,2-b]indol-10-id-10-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+)
PubChem CID140721274
Molecular FormulaC45H50Cl2N2OSiZr
Molecular Weight825.12 g/mol
Exact Mass822.21
IUPAC Namebis(5,8-dimethylindeno[1,2-b]indol-10-id-10-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+)
SMILESCc1ccc2c(c1)c1c(c3ccccc3[c-]1[Si](C)(CCCCCCOC(C)(C)C)[c-]1c3ccccc3c3c1c1cc(C)ccc1n3C)n2C.Cl[Zr+2]Cl
InChIInChI=1S/C45H50N2OSi.2ClH.Zr/c1-29-21-23-37-35(27-29)39-41(46(37)6)31-17-11-13-19-33(31)43(39)49(8,26-16-10-9-15-25-48-45(3,4)5)44-34-20-14-12-18-32(34)42-40(44)36-28-30(2)22-24-38(36)47(42)7;;;/h11-14,17-24,27-28H,9-10,15-16,25-26H2,1-8H3;2*1H;/q-2;;;+4/p-2
InChIKeyAFCDRSHZANCEKE-UHFFFAOYSA-L
XLogP12.28
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.12
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 bis(5,8-dimethylindeno[1,2-b]indol-10-id-10-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+)?
The IUPAC name of bis(5,8-dimethylindeno[1,2-b]indol-10-id-10-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+) (CID 140721274) is bis(5,8-dimethylindeno[1,2-b]indol-10-id-10-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+).
What is the SMILES notation for bis(5,8-dimethylindeno[1,2-b]indol-10-id-10-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+)?
The canonical SMILES for bis(5,8-dimethylindeno[1,2-b]indol-10-id-10-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+) is Cc1ccc2c(c1)c1c(c3ccccc3[c-]1[Si](C)(CCCCCCOC(C)(C)C)[c-]1c3ccccc3c3c1c1cc(C)ccc1n3C)n2C.Cl[Zr+2]Cl.
What is the InChIKey of bis(5,8-dimethylindeno[1,2-b]indol-10-id-10-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+)?
The InChIKey is AFCDRSHZANCEKE-UHFFFAOYSA-L. The full InChI is InChI=1S/C45H50N2OSi.2ClH.Zr/c1-29-21-23-37-35(27-29)39-41(46(37)6)31-17-11-13-19-33(31)43(39)49(8,26-16-10-9-15-25-48-45(3,4)5)44-34-20-14-12-18-32(34)42-40(44)36-28-30(2)22-24-38(36)47(42)7;;;/h11-14,17-24,27-28H,9-10,15-16,25-26H2,1-8H3;2*1H;/q-2;;;+4/p-2.
What are the key properties of bis(5,8-dimethylindeno[1,2-b]indol-10-id-10-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+)?
bis(5,8-dimethylindeno[1,2-b]indol-10-id-10-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+) has a molecular weight of 825.12 g/mol, XLogP of 12.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5,8-dimethylindeno[1,2-b]indol-10-id-10-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane;dichlorozirconium(2+) is sourced from PubChem (CID 140721274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).