CID 173068076

C17H28Cl2OSiTi- — CID 173068076

IUPAC—
SMILESCC1=[C-]C(C)C(C)=C1C.C[SiH]C.Cl.Cl.Oc1ccccc1.[Ti]
InChIInChI=1S/C9H13.C6H6O.C2H7Si.2ClH.Ti/c1-6-5-7(2)9(4)8(6)3;7-6-4-2-1-3-5-6;1-3-2;;;/h6H,1-4H3;1-5,7H;3H,1-2H3;2*1H;/q-1;;;;;
InChIKeyXYBSBDJELVCJKJ-UHFFFAOYSA-N
MW395.27 g/mol
LogP5.47
Rot. Bonds

About CID 173068076

CID 173068076 (PubChem CID 173068076) has the molecular formula C17H28Cl2OSiTi- and a molecular weight of 395.27 g/mol.

Molecular Properties

Compound NameCID 173068076
PubChem CID173068076
Molecular FormulaC17H28Cl2OSiTi-
Molecular Weight395.27 g/mol
Exact Mass394.08
IUPAC Name—
SMILESCC1=[C-]C(C)C(C)=C1C.C[SiH]C.Cl.Cl.Oc1ccccc1.[Ti]
InChIInChI=1S/C9H13.C6H6O.C2H7Si.2ClH.Ti/c1-6-5-7(2)9(4)8(6)3;7-6-4-2-1-3-5-6;1-3-2;;;/h6H,1-4H3;1-5,7H;3H,1-2H3;2*1H;/q-1;;;;;
InChIKeyXYBSBDJELVCJKJ-UHFFFAOYSA-N
XLogP5.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.27
LogP ≤ 55.47
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 173068076?
The IUPAC name of CID 173068076 (CID 173068076) is not available.
What is the SMILES notation for CID 173068076?
The canonical SMILES for CID 173068076 is CC1=[C-]C(C)C(C)=C1C.C[SiH]C.Cl.Cl.Oc1ccccc1.[Ti].
What is the InChIKey of CID 173068076?
The InChIKey is XYBSBDJELVCJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13.C6H6O.C2H7Si.2ClH.Ti/c1-6-5-7(2)9(4)8(6)3;7-6-4-2-1-3-5-6;1-3-2;;;/h6H,1-4H3;1-5,7H;3H,1-2H3;2*1H;/q-1;;;;;.
What are the key properties of CID 173068076?
CID 173068076 has a molecular weight of 395.27 g/mol, XLogP of 5.47, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173068076 is sourced from PubChem (CID 173068076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).