CID 173167641

C21H35Cl3NOSiTi- — CID 173167641

IUPAC—
SMILESCC(C)(C)c1cc(O)cc(Cl)c1.CC1=CC(N(C)C)=[C-]C1C.C[Si]C.Cl.Cl.[Ti]
InChIInChI=1S/C10H13ClO.C9H14N.C2H6Si.2ClH.Ti/c1-10(2,3)7-4-8(11)6-9(12)5-7;1-7-5-9(10(3)4)6-8(7)2;1-3-2;;;/h4-6,12H,1-3H3;5,8H,1-4H3;1-2H3;2*1H;/q;-1;;;;
InChIKeyOHLFVJITTINBCG-UHFFFAOYSA-N
MW499.83 g/mol
LogP6.80
Rot. Bonds1

About CID 173167641

CID 173167641 (PubChem CID 173167641) has the molecular formula C21H35Cl3NOSiTi- and a molecular weight of 499.83 g/mol.

Molecular Properties

Compound NameCID 173167641
PubChem CID173167641
Molecular FormulaC21H35Cl3NOSiTi-
Molecular Weight499.83 g/mol
Exact Mass498.10
IUPAC Name—
SMILESCC(C)(C)c1cc(O)cc(Cl)c1.CC1=CC(N(C)C)=[C-]C1C.C[Si]C.Cl.Cl.[Ti]
InChIInChI=1S/C10H13ClO.C9H14N.C2H6Si.2ClH.Ti/c1-10(2,3)7-4-8(11)6-9(12)5-7;1-7-5-9(10(3)4)6-8(7)2;1-3-2;;;/h4-6,12H,1-3H3;5,8H,1-4H3;1-2H3;2*1H;/q;-1;;;;
InChIKeyOHLFVJITTINBCG-UHFFFAOYSA-N
XLogP6.80
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.83
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 173167641?
The IUPAC name of CID 173167641 (CID 173167641) is not available.
What is the SMILES notation for CID 173167641?
The canonical SMILES for CID 173167641 is CC(C)(C)c1cc(O)cc(Cl)c1.CC1=CC(N(C)C)=[C-]C1C.C[Si]C.Cl.Cl.[Ti].
What is the InChIKey of CID 173167641?
The InChIKey is OHLFVJITTINBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO.C9H14N.C2H6Si.2ClH.Ti/c1-10(2,3)7-4-8(11)6-9(12)5-7;1-7-5-9(10(3)4)6-8(7)2;1-3-2;;;/h4-6,12H,1-3H3;5,8H,1-4H3;1-2H3;2*1H;/q;-1;;;;.
What are the key properties of CID 173167641?
CID 173167641 has a molecular weight of 499.83 g/mol, XLogP of 6.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173167641 is sourced from PubChem (CID 173167641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).