dimethyl-bis[2,5,7-tri(propan-2-yl)-3H-inden-3-id-1-yl]silane;zirconium(4+);dichloride

C38H54Cl2SiZr — CID 87558645

IUPACdimethyl-bis[2,5,7-tri(propan-2-yl)-3H-inden-3-id-1-yl]silane;zirconium(4+);dichloride
SMILESCC(C)c1cc(C(C)C)c2c([Si](C)(C)c3c(C(C)C)[cH-]c4cc(C(C)C)cc(C(C)C)c34)c(C(C)C)[cH-]c2c1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C38H54Si.2ClH.Zr/c1-21(2)27-15-29-19-33(25(9)10)37(35(29)31(17-27)23(5)6)39(13,14)38-34(26(11)12)20-30-16-28(22(3)4)18-32(24(7)8)36(30)38;;;/h15-26H,1-14H3;2*1H;/q-2;;;+4/p-2
InChIKeyNQFOZQQBFNHRHD-UHFFFAOYSA-L
MW701.07 g/mol
LogP5.00
Rot. Bonds8

About dimethyl-bis[2,5,7-tri(propan-2-yl)-3H-inden-3-id-1-yl]silane;zirconium(4+);dichloride

dimethyl-bis[2,5,7-tri(propan-2-yl)-3H-inden-3-id-1-yl]silane;zirconium(4+);dichloride (PubChem CID 87558645) has the molecular formula C38H54Cl2SiZr and a molecular weight of 701.07 g/mol. Its IUPAC name is dimethyl-bis[2,5,7-tri(propan-2-yl)-3H-inden-3-id-1-yl]silane;zirconium(4+);dichloride.

Molecular Properties

Compound Namedimethyl-bis[2,5,7-tri(propan-2-yl)-3H-inden-3-id-1-yl]silane;zirconium(4+);dichloride
PubChem CID87558645
Molecular FormulaC38H54Cl2SiZr
Molecular Weight701.07 g/mol
Exact Mass698.24
IUPAC Namedimethyl-bis[2,5,7-tri(propan-2-yl)-3H-inden-3-id-1-yl]silane;zirconium(4+);dichloride
SMILESCC(C)c1cc(C(C)C)c2c([Si](C)(C)c3c(C(C)C)[cH-]c4cc(C(C)C)cc(C(C)C)c34)c(C(C)C)[cH-]c2c1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C38H54Si.2ClH.Zr/c1-21(2)27-15-29-19-33(25(9)10)37(35(29)31(17-27)23(5)6)39(13,14)38-34(26(11)12)20-30-16-28(22(3)4)18-32(24(7)8)36(30)38;;;/h15-26H,1-14H3;2*1H;/q-2;;;+4/p-2
InChIKeyNQFOZQQBFNHRHD-UHFFFAOYSA-L
XLogP5.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.07
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 dimethyl-bis[2,5,7-tri(propan-2-yl)-3H-inden-3-id-1-yl]silane;zirconium(4+);dichloride?
The IUPAC name of dimethyl-bis[2,5,7-tri(propan-2-yl)-3H-inden-3-id-1-yl]silane;zirconium(4+);dichloride (CID 87558645) is dimethyl-bis[2,5,7-tri(propan-2-yl)-3H-inden-3-id-1-yl]silane;zirconium(4+);dichloride.
What is the SMILES notation for dimethyl-bis[2,5,7-tri(propan-2-yl)-3H-inden-3-id-1-yl]silane;zirconium(4+);dichloride?
The canonical SMILES for dimethyl-bis[2,5,7-tri(propan-2-yl)-3H-inden-3-id-1-yl]silane;zirconium(4+);dichloride is CC(C)c1cc(C(C)C)c2c([Si](C)(C)c3c(C(C)C)[cH-]c4cc(C(C)C)cc(C(C)C)c34)c(C(C)C)[cH-]c2c1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of dimethyl-bis[2,5,7-tri(propan-2-yl)-3H-inden-3-id-1-yl]silane;zirconium(4+);dichloride?
The InChIKey is NQFOZQQBFNHRHD-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H54Si.2ClH.Zr/c1-21(2)27-15-29-19-33(25(9)10)37(35(29)31(17-27)23(5)6)39(13,14)38-34(26(11)12)20-30-16-28(22(3)4)18-32(24(7)8)36(30)38;;;/h15-26H,1-14H3;2*1H;/q-2;;;+4/p-2.
What are the key properties of dimethyl-bis[2,5,7-tri(propan-2-yl)-3H-inden-3-id-1-yl]silane;zirconium(4+);dichloride?
dimethyl-bis[2,5,7-tri(propan-2-yl)-3H-inden-3-id-1-yl]silane;zirconium(4+);dichloride has a molecular weight of 701.07 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis[2,5,7-tri(propan-2-yl)-3H-inden-3-id-1-yl]silane;zirconium(4+);dichloride is sourced from PubChem (CID 87558645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).