CID 173223346

C32H38Cl2N2SiTi — CID 173223346

IUPAC—
SMILESC=CCN(CC=C)[Si]N(CC=C)CC=C.Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C12H20N2Si.2C10H9.2ClH.Ti/c1-5-9-13(10-6-2)15-14(11-7-3)12-8-4;2*1-8-6-9-4-2-3-5-10(9)7-8;;;/h5-8H,1-4,9-12H2;2*2-7H,1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyKJEIAJSWYLZHQL-UHFFFAOYSA-L
MW597.53 g/mol
LogP1.61
Rot. Bonds10

About CID 173223346

CID 173223346 (PubChem CID 173223346) has the molecular formula C32H38Cl2N2SiTi and a molecular weight of 597.53 g/mol.

Molecular Properties

Compound NameCID 173223346
PubChem CID173223346
Molecular FormulaC32H38Cl2N2SiTi
Molecular Weight597.53 g/mol
Exact Mass596.17
IUPAC Name—
SMILESC=CCN(CC=C)[Si]N(CC=C)CC=C.Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C12H20N2Si.2C10H9.2ClH.Ti/c1-5-9-13(10-6-2)15-14(11-7-3)12-8-4;2*1-8-6-9-4-2-3-5-10(9)7-8;;;/h5-8H,1-4,9-12H2;2*2-7H,1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyKJEIAJSWYLZHQL-UHFFFAOYSA-L
XLogP1.61
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.53
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173223346?
The IUPAC name of CID 173223346 (CID 173223346) is not available.
What is the SMILES notation for CID 173223346?
The canonical SMILES for CID 173223346 is C=CCN(CC=C)[Si]N(CC=C)CC=C.Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Ti+4].
What is the InChIKey of CID 173223346?
The InChIKey is KJEIAJSWYLZHQL-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H20N2Si.2C10H9.2ClH.Ti/c1-5-9-13(10-6-2)15-14(11-7-3)12-8-4;2*1-8-6-9-4-2-3-5-10(9)7-8;;;/h5-8H,1-4,9-12H2;2*2-7H,1H3;2*1H;/q;2*-1;;;+4/p-2.
What are the key properties of CID 173223346?
CID 173223346 has a molecular weight of 597.53 g/mol, XLogP of 1.61, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173223346 is sourced from PubChem (CID 173223346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).