CID 173188343

C27H24Cl2NOSiTi-2 — CID 173188343

IUPAC—
SMILESCC([NH-])=O.Cl[Ti]Cl.[c-]1cccc2c1Cc1ccccc1-2.c1ccc([SiH]c2ccccc2)cc1
InChIInChI=1S/C13H9.C12H11Si.C2H5NO.2ClH.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2(3)4;;;/h1-5,7-8H,9H2;1-10,13H;1H3,(H2,3,4);2*1H;/q-1;;;;;+2/p-3
InChIKeyMUPWYRWEKICRIJ-UHFFFAOYSA-K
MW525.35 g/mol
LogP6.09
Rot. Bonds2

About CID 173188343

CID 173188343 (PubChem CID 173188343) has the molecular formula C27H24Cl2NOSiTi-2 and a molecular weight of 525.35 g/mol.

Molecular Properties

Compound NameCID 173188343
PubChem CID173188343
Molecular FormulaC27H24Cl2NOSiTi-2
Molecular Weight525.35 g/mol
Exact Mass524.05
IUPAC Name—
SMILESCC([NH-])=O.Cl[Ti]Cl.[c-]1cccc2c1Cc1ccccc1-2.c1ccc([SiH]c2ccccc2)cc1
InChIInChI=1S/C13H9.C12H11Si.C2H5NO.2ClH.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2(3)4;;;/h1-5,7-8H,9H2;1-10,13H;1H3,(H2,3,4);2*1H;/q-1;;;;;+2/p-3
InChIKeyMUPWYRWEKICRIJ-UHFFFAOYSA-K
XLogP6.09
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.35
LogP ≤ 56.09
H-Bond Donors ≤ 50
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 173188343?
The IUPAC name of CID 173188343 (CID 173188343) is not available.
What is the SMILES notation for CID 173188343?
The canonical SMILES for CID 173188343 is CC([NH-])=O.Cl[Ti]Cl.[c-]1cccc2c1Cc1ccccc1-2.c1ccc([SiH]c2ccccc2)cc1.
What is the InChIKey of CID 173188343?
The InChIKey is MUPWYRWEKICRIJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H9.C12H11Si.C2H5NO.2ClH.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2(3)4;;;/h1-5,7-8H,9H2;1-10,13H;1H3,(H2,3,4);2*1H;/q-1;;;;;+2/p-3.
What are the key properties of CID 173188343?
CID 173188343 has a molecular weight of 525.35 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173188343 is sourced from PubChem (CID 173188343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).