CID 173223347

C32H38Cl2N2SiTi-2 — CID 173223347

IUPAC—
SMILESC=CCN(CC=C)[Si]N(CC=C)CC=C.Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cl[Ti]Cl
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;;;+2/p-2
InChIKeyCAFWVLHEFBKAIN-UHFFFAOYSA-L
MW597.53 g/mol
LogP8.98
Rot. Bonds10

About CID 173223347

CID 173223347 (PubChem CID 173223347) has the molecular formula C32H38Cl2N2SiTi-2 and a molecular weight of 597.53 g/mol.

Molecular Properties

Compound NameCID 173223347
PubChem CID173223347
Molecular FormulaC32H38Cl2N2SiTi-2
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[Ti]Cl
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;;;+2/p-2
InChIKeyCAFWVLHEFBKAIN-UHFFFAOYSA-L
XLogP8.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.53
LogP ≤ 58.98
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 173223347?
The IUPAC name of CID 173223347 (CID 173223347) is not available.
What is the SMILES notation for CID 173223347?
The canonical SMILES for CID 173223347 is C=CCN(CC=C)[Si]N(CC=C)CC=C.Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cl[Ti]Cl.
What is the InChIKey of CID 173223347?
The InChIKey is CAFWVLHEFBKAIN-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;;;+2/p-2.
What are the key properties of CID 173223347?
CID 173223347 has a molecular weight of 597.53 g/mol, XLogP of 8.98, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173223347 is sourced from PubChem (CID 173223347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).