CID 173312539

C39H61Cl2HfSi-3 — CID 173312539

IUPAC—
SMILESCCCCCC.Cc1cc2c(C(C)C)cc(C(C)C)cc2[cH-]1.Cc1cc2c(C(C)C)cc(C(C)C)cc2[cH-]1.Cl.Cl.[CH3-].[Hf].[Si]
InChIInChI=1S/2C16H21.C6H14.CH3.2ClH.Hf.Si/c2*1-10(2)13-8-14-6-12(5)7-16(14)15(9-13)11(3)4;1-3-5-6-4-2;;;;;/h2*6-11H,1-5H3;3-6H2,1-2H3;1H3;2*1H;;/q2*-1;;-1;;;;
InChIKeyPMYPIDIOUITZCU-UHFFFAOYSA-N
MW807.40 g/mol
LogP13.73
Rot. Bonds7

About CID 173312539

CID 173312539 (PubChem CID 173312539) has the molecular formula C39H61Cl2HfSi-3 and a molecular weight of 807.40 g/mol.

Molecular Properties

Compound NameCID 173312539
PubChem CID173312539
Molecular FormulaC39H61Cl2HfSi-3
Molecular Weight807.40 g/mol
Exact Mass807.34
IUPAC Name—
SMILESCCCCCC.Cc1cc2c(C(C)C)cc(C(C)C)cc2[cH-]1.Cc1cc2c(C(C)C)cc(C(C)C)cc2[cH-]1.Cl.Cl.[CH3-].[Hf].[Si]
InChIInChI=1S/2C16H21.C6H14.CH3.2ClH.Hf.Si/c2*1-10(2)13-8-14-6-12(5)7-16(14)15(9-13)11(3)4;1-3-5-6-4-2;;;;;/h2*6-11H,1-5H3;3-6H2,1-2H3;1H3;2*1H;;/q2*-1;;-1;;;;
InChIKeyPMYPIDIOUITZCU-UHFFFAOYSA-N
XLogP13.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.40
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Related Compounds

carbanide;ethene;bis(2-methyl-4,6-di(propan-2-yl)-1H-inden-1-ide);zirconium(3+)
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dichloro(dimethylsilylidene)hafnium;bis(2-methyl-4,6-di(propan-2-yl)-1H-inden-1-ide)
CID 173247752
CID 173229784
CID 173229784
butane;bis(2-methyl-4,6-di(propan-2-yl)-1H-inden-1-ide);1-phenylpentylidenesilane;titanium(4+)
CID 150069937
dimethylsilylidenezirconium(2+);2-methyl-4,6-di(propan-2-yl)-1H-inden-1-ide;2-methyl-1H-inden-1-ide;dichloride
CID 159142372
2,6-dimethyl-4-propan-2-yl-1H-inden-1-ide;zirconium(3+);dichloride
CID 174405016
bis(2-methyl-4,6-di(propan-2-yl)-1H-inden-1-ide);bis(2-methyl-4-phenyl-1H-inden-1-ide);tris(zirconium(4+));hexafluoride
CID 161434563
CID 173325502
CID 173325502
CID 174379553
CID 174379553
hafnium;bis(2-methyl-4-propan-2-yl-1H-inden-1-ide)
CID 140767491
CID 173263867
CID 173263867
CID 173263595
CID 173263595

Frequently Asked Questions

What is the IUPAC name of CID 173312539?
The IUPAC name of CID 173312539 (CID 173312539) is not available.
What is the SMILES notation for CID 173312539?
The canonical SMILES for CID 173312539 is CCCCCC.Cc1cc2c(C(C)C)cc(C(C)C)cc2[cH-]1.Cc1cc2c(C(C)C)cc(C(C)C)cc2[cH-]1.Cl.Cl.[CH3-].[Hf].[Si].
What is the InChIKey of CID 173312539?
The InChIKey is PMYPIDIOUITZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H21.C6H14.CH3.2ClH.Hf.Si/c2*1-10(2)13-8-14-6-12(5)7-16(14)15(9-13)11(3)4;1-3-5-6-4-2;;;;;/h2*6-11H,1-5H3;3-6H2,1-2H3;1H3;2*1H;;/q2*-1;;-1;;;;.
What are the key properties of CID 173312539?
CID 173312539 has a molecular weight of 807.40 g/mol, XLogP of 13.73, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173312539 is sourced from PubChem (CID 173312539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).