CID 173198961

C21H52Cl2NOSi3Ti-4 — CID 173198961

IUPAC—
SMILESCC(C)(C)[NH-].CC1=[C-]C(C)C(C)=C1C.C[SiH]C.C[Si](C)(C)O.Cl.Cl.[CH2-]C.[CH3-].[SiH2]=[Ti]
InChIInChI=1S/C9H13.C4H10N.C3H10OSi.C2H7Si.C2H5.CH3.2ClH.H2Si.Ti/c1-6-5-7(2)9(4)8(6)3;1-4(2,3)5;1-5(2,3)4;1-3-2;1-2;;;;;/h6H,1-4H3;5H,1-3H3;4H,1-3H3;3H,1-2H3;1H2,2H3;1H3;2*1H;1H2;/q2*-1;;;2*-1;;;;
InChIKeyKSNDEUSMWUCKPO-UHFFFAOYSA-N
MW537.68 g/mol
LogP7.11
Rot. Bonds

About CID 173198961

CID 173198961 (PubChem CID 173198961) has the molecular formula C21H52Cl2NOSi3Ti-4 and a molecular weight of 537.68 g/mol.

Molecular Properties

Compound NameCID 173198961
PubChem CID173198961
Molecular FormulaC21H52Cl2NOSi3Ti-4
Molecular Weight537.68 g/mol
Exact Mass536.22
IUPAC Name—
SMILESCC(C)(C)[NH-].CC1=[C-]C(C)C(C)=C1C.C[SiH]C.C[Si](C)(C)O.Cl.Cl.[CH2-]C.[CH3-].[SiH2]=[Ti]
InChIInChI=1S/C9H13.C4H10N.C3H10OSi.C2H7Si.C2H5.CH3.2ClH.H2Si.Ti/c1-6-5-7(2)9(4)8(6)3;1-4(2,3)5;1-5(2,3)4;1-3-2;1-2;;;;;/h6H,1-4H3;5H,1-3H3;4H,1-3H3;3H,1-2H3;1H2,2H3;1H3;2*1H;1H2;/q2*-1;;;2*-1;;;;
InChIKeyKSNDEUSMWUCKPO-UHFFFAOYSA-N
XLogP7.11
TPSA44.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.68
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 CID 173198961?
The IUPAC name of CID 173198961 (CID 173198961) is not available.
What is the SMILES notation for CID 173198961?
The canonical SMILES for CID 173198961 is CC(C)(C)[NH-].CC1=[C-]C(C)C(C)=C1C.C[SiH]C.C[Si](C)(C)O.Cl.Cl.[CH2-]C.[CH3-].[SiH2]=[Ti].
What is the InChIKey of CID 173198961?
The InChIKey is KSNDEUSMWUCKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13.C4H10N.C3H10OSi.C2H7Si.C2H5.CH3.2ClH.H2Si.Ti/c1-6-5-7(2)9(4)8(6)3;1-4(2,3)5;1-5(2,3)4;1-3-2;1-2;;;;;/h6H,1-4H3;5H,1-3H3;4H,1-3H3;3H,1-2H3;1H2,2H3;1H3;2*1H;1H2;/q2*-1;;;2*-1;;;;.
What are the key properties of CID 173198961?
CID 173198961 has a molecular weight of 537.68 g/mol, XLogP of 7.11, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173198961 is sourced from PubChem (CID 173198961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).