CID 101118753

C22H45CeCl2O2Si2-2 — CID 101118753

IUPAC—
SMILES[C]#C[C@@H](C)[C@H](CC[C@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC.[Ce].[Cl-].[Cl-]
InChIInChI=1S/C22H45O2Si2.Ce.2ClH/c1-12-20(6)21(24-26(13-2,14-3)15-4)17-16-19(5)18-23-25(10,11)22(7,8)9;;;/h19-21H,13-18H2,2-11H3;;2*1H/p-2/t19-,20+,21-;;;/m0.../s1
InChIKeyMFDASCZTMRMNPA-BFIAMLSZSA-L
MW608.79 g/mol
LogP1.05
Rot. Bonds12

About CID 101118753

CID 101118753 (PubChem CID 101118753) has the molecular formula C22H45CeCl2O2Si2-2 and a molecular weight of 608.79 g/mol.

Molecular Properties

Compound NameCID 101118753
PubChem CID101118753
Molecular FormulaC22H45CeCl2O2Si2-2
Molecular Weight608.79 g/mol
Exact Mass607.14
IUPAC Name—
SMILES[C]#C[C@@H](C)[C@H](CC[C@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC.[Ce].[Cl-].[Cl-]
InChIInChI=1S/C22H45O2Si2.Ce.2ClH/c1-12-20(6)21(24-26(13-2,14-3)15-4)17-16-19(5)18-23-25(10,11)22(7,8)9;;;/h19-21H,13-18H2,2-11H3;;2*1H/p-2/t19-,20+,21-;;;/m0.../s1
InChIKeyMFDASCZTMRMNPA-BFIAMLSZSA-L
XLogP1.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.79
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 101118753?
The IUPAC name of CID 101118753 (CID 101118753) is not available.
What is the SMILES notation for CID 101118753?
The canonical SMILES for CID 101118753 is [C]#C[C@@H](C)[C@H](CC[C@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC.[Ce].[Cl-].[Cl-].
What is the InChIKey of CID 101118753?
The InChIKey is MFDASCZTMRMNPA-BFIAMLSZSA-L. The full InChI is InChI=1S/C22H45O2Si2.Ce.2ClH/c1-12-20(6)21(24-26(13-2,14-3)15-4)17-16-19(5)18-23-25(10,11)22(7,8)9;;;/h19-21H,13-18H2,2-11H3;;2*1H/p-2/t19-,20+,21-;;;/m0.../s1.
What are the key properties of CID 101118753?
CID 101118753 has a molecular weight of 608.79 g/mol, XLogP of 1.05, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101118753 is sourced from PubChem (CID 101118753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).