carbanide;dichlorozirconium;bis([1-methanidyl-7-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane)

C58H112Cl2O4Si4Zr-4 — CID 58666144

IUPACcarbanide;dichlorozirconium;bis([1-methanidyl-7-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane)
SMILESCl[Zr]Cl.[CH2-]C1CCC2C(O[Si](C(C)C)(C(C)C)C(C)C)=CC=C(O[Si](C(C)C)(C(C)C)C(C)C)C12.[CH2-]C1CCC2C(O[Si](C(C)C)(C(C)C)C(C)C)=CC=C(O[Si](C(C)C)(C(C)C)C(C)C)C12.[CH3-].[CH3-]
InChIInChI=1S/2C28H53O2Si2.2CH3.2ClH.Zr/c2*1-18(2)31(19(3)4,20(5)6)29-26-16-17-27(28-24(13)14-15-25(26)28)30-32(21(7)8,22(9)10)23(11)12;;;;;/h2*16-25,28H,13-15H2,1-12H3;2*1H3;2*1H;/q4*-1;;;+2/p-2
InChIKeyOTTSWRYWDDVMHF-UHFFFAOYSA-L
MW1148.00 g/mol
LogP21.53
Rot. Bonds20

About carbanide;dichlorozirconium;bis([1-methanidyl-7-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane)

carbanide;dichlorozirconium;bis([1-methanidyl-7-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane) (PubChem CID 58666144) has the molecular formula C58H112Cl2O4Si4Zr-4 and a molecular weight of 1148.00 g/mol. Its IUPAC name is carbanide;dichlorozirconium;bis([1-methanidyl-7-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane).

Molecular Properties

Compound Namecarbanide;dichlorozirconium;bis([1-methanidyl-7-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane)
PubChem CID58666144
Molecular FormulaC58H112Cl2O4Si4Zr-4
Molecular Weight1148.00 g/mol
Exact Mass1144.61
IUPAC Namecarbanide;dichlorozirconium;bis([1-methanidyl-7-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane)
SMILESCl[Zr]Cl.[CH2-]C1CCC2C(O[Si](C(C)C)(C(C)C)C(C)C)=CC=C(O[Si](C(C)C)(C(C)C)C(C)C)C12.[CH2-]C1CCC2C(O[Si](C(C)C)(C(C)C)C(C)C)=CC=C(O[Si](C(C)C)(C(C)C)C(C)C)C12.[CH3-].[CH3-]
InChIInChI=1S/2C28H53O2Si2.2CH3.2ClH.Zr/c2*1-18(2)31(19(3)4,20(5)6)29-26-16-17-27(28-24(13)14-15-25(26)28)30-32(21(7)8,22(9)10)23(11)12;;;;;/h2*16-25,28H,13-15H2,1-12H3;2*1H3;2*1H;/q4*-1;;;+2/p-2
InChIKeyOTTSWRYWDDVMHF-UHFFFAOYSA-L
XLogP21.53
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001148.00
LogP ≤ 521.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 carbanide;dichlorozirconium;bis([1-methanidyl-7-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane)?
The IUPAC name of carbanide;dichlorozirconium;bis([1-methanidyl-7-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane) (CID 58666144) is carbanide;dichlorozirconium;bis([1-methanidyl-7-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane).
What is the SMILES notation for carbanide;dichlorozirconium;bis([1-methanidyl-7-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane)?
The canonical SMILES for carbanide;dichlorozirconium;bis([1-methanidyl-7-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane) is Cl[Zr]Cl.[CH2-]C1CCC2C(O[Si](C(C)C)(C(C)C)C(C)C)=CC=C(O[Si](C(C)C)(C(C)C)C(C)C)C12.[CH2-]C1CCC2C(O[Si](C(C)C)(C(C)C)C(C)C)=CC=C(O[Si](C(C)C)(C(C)C)C(C)C)C12.[CH3-].[CH3-].
What is the InChIKey of carbanide;dichlorozirconium;bis([1-methanidyl-7-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane)?
The InChIKey is OTTSWRYWDDVMHF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H53O2Si2.2CH3.2ClH.Zr/c2*1-18(2)31(19(3)4,20(5)6)29-26-16-17-27(28-24(13)14-15-25(26)28)30-32(21(7)8,22(9)10)23(11)12;;;;;/h2*16-25,28H,13-15H2,1-12H3;2*1H3;2*1H;/q4*-1;;;+2/p-2.
What are the key properties of carbanide;dichlorozirconium;bis([1-methanidyl-7-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane)?
carbanide;dichlorozirconium;bis([1-methanidyl-7-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane) has a molecular weight of 1148.00 g/mol, XLogP of 21.53, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;dichlorozirconium;bis([1-methanidyl-7-tri(propan-2-yl)silyloxy-2,3,3a,7a-tetrahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane) is sourced from PubChem (CID 58666144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).