bis(8-methyl-8,8'-spirobi[7,9-dioxa-1-azonia-8-silanuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(trichloro(deuterio)methane);dichloride

C26H26Cl14N4O8Si2 — CID 139113436

IUPACbis(8-methyl-8,8'-spirobi[7,9-dioxa-1-azonia-8-silanuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(trichloro(deuterio)methane);dichloride
SMILESC[Si-]12(Oc3cccc[n+]3O1)Oc1cccc[n+]1O2.C[Si-]12(Oc3cccc[n+]3O1)Oc1cccc[n+]1O2.[2H]C(Cl)(Cl)Cl.[2H]C(Cl)(Cl)Cl.[2H]C(Cl)(Cl)Cl.[2H]C(Cl)(Cl)Cl.[Cl-].[Cl-]
InChIInChI=1S/2C11H11N2O4Si.4CHCl3.2ClH/c2*1-18(14-10-6-2-4-8-12(10)16-18)15-11-7-3-5-9-13(11)17-18;4*2-1(3)4;;/h2*2-9H,1H3;4*1H;2*1H/q2*+1;;;;;;/p-2/i;;4*1D;;
InChIKeyIFVFOFHGWAQOAT-OOIYPNNFSA-L
MW1079.05 g/mol
LogP1.20
Rot. Bonds

About bis(8-methyl-8,8'-spirobi[7,9-dioxa-1-azonia-8-silanuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(trichloro(deuterio)methane);dichloride

bis(8-methyl-8,8'-spirobi[7,9-dioxa-1-azonia-8-silanuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(trichloro(deuterio)methane);dichloride (PubChem CID 139113436) has the molecular formula C26H26Cl14N4O8Si2 and a molecular weight of 1079.05 g/mol. Its IUPAC name is bis(8-methyl-8,8'-spirobi[7,9-dioxa-1-azonia-8-silanuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(trichloro(deuterio)methane);dichloride.

Molecular Properties

Compound Namebis(8-methyl-8,8'-spirobi[7,9-dioxa-1-azonia-8-silanuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(trichloro(deuterio)methane);dichloride
PubChem CID139113436
Molecular FormulaC26H26Cl14N4O8Si2
Molecular Weight1079.05 g/mol
Exact Mass1071.72
IUPAC Namebis(8-methyl-8,8'-spirobi[7,9-dioxa-1-azonia-8-silanuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(trichloro(deuterio)methane);dichloride
SMILESC[Si-]12(Oc3cccc[n+]3O1)Oc1cccc[n+]1O2.C[Si-]12(Oc3cccc[n+]3O1)Oc1cccc[n+]1O2.[2H]C(Cl)(Cl)Cl.[2H]C(Cl)(Cl)Cl.[2H]C(Cl)(Cl)Cl.[2H]C(Cl)(Cl)Cl.[Cl-].[Cl-]
InChIInChI=1S/2C11H11N2O4Si.4CHCl3.2ClH/c2*1-18(14-10-6-2-4-8-12(10)16-18)15-11-7-3-5-9-13(11)17-18;4*2-1(3)4;;/h2*2-9H,1H3;4*1H;2*1H/q2*+1;;;;;;/p-2/i;;4*1D;;
InChIKeyIFVFOFHGWAQOAT-OOIYPNNFSA-L
XLogP1.20
TPSA89.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001079.05
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(8-methyl-8,8'-spirobi[7,9-dioxa-1-azonia-8-silanuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(trichloro(deuterio)methane);dichloride?
The IUPAC name of bis(8-methyl-8,8'-spirobi[7,9-dioxa-1-azonia-8-silanuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(trichloro(deuterio)methane);dichloride (CID 139113436) is bis(8-methyl-8,8'-spirobi[7,9-dioxa-1-azonia-8-silanuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(trichloro(deuterio)methane);dichloride.
What is the SMILES notation for bis(8-methyl-8,8'-spirobi[7,9-dioxa-1-azonia-8-silanuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(trichloro(deuterio)methane);dichloride?
The canonical SMILES for bis(8-methyl-8,8'-spirobi[7,9-dioxa-1-azonia-8-silanuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(trichloro(deuterio)methane);dichloride is C[Si-]12(Oc3cccc[n+]3O1)Oc1cccc[n+]1O2.C[Si-]12(Oc3cccc[n+]3O1)Oc1cccc[n+]1O2.[2H]C(Cl)(Cl)Cl.[2H]C(Cl)(Cl)Cl.[2H]C(Cl)(Cl)Cl.[2H]C(Cl)(Cl)Cl.[Cl-].[Cl-].
What is the InChIKey of bis(8-methyl-8,8'-spirobi[7,9-dioxa-1-azonia-8-silanuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(trichloro(deuterio)methane);dichloride?
The InChIKey is IFVFOFHGWAQOAT-OOIYPNNFSA-L. The full InChI is InChI=1S/2C11H11N2O4Si.4CHCl3.2ClH/c2*1-18(14-10-6-2-4-8-12(10)16-18)15-11-7-3-5-9-13(11)17-18;4*2-1(3)4;;/h2*2-9H,1H3;4*1H;2*1H/q2*+1;;;;;;/p-2/i;;4*1D;;.
What are the key properties of bis(8-methyl-8,8'-spirobi[7,9-dioxa-1-azonia-8-silanuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(trichloro(deuterio)methane);dichloride?
bis(8-methyl-8,8'-spirobi[7,9-dioxa-1-azonia-8-silanuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(trichloro(deuterio)methane);dichloride has a molecular weight of 1079.05 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-methyl-8,8'-spirobi[7,9-dioxa-1-azonia-8-silanuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(trichloro(deuterio)methane);dichloride is sourced from PubChem (CID 139113436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).