CID 173229932

C43H34Cl2SiZr — CID 173229932

IUPAC—
SMILESCC(C)(C)c1cc2c(-c3ccccc3-c3ccccc3)c(-c3ccccc3)ccc2[cH-]1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C31H27.C12H7Si.2ClH.Zr/c1-31(2,3)25-20-24-18-19-27(23-14-8-5-9-15-23)30(29(24)21-25)28-17-11-10-16-26(28)22-12-6-4-7-13-22;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h4-21H,1-3H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyYCOGBMGCHSIDJY-UHFFFAOYSA-L
MW740.96 g/mol
LogP3.98
Rot. Bonds3

About CID 173229932

CID 173229932 (PubChem CID 173229932) has the molecular formula C43H34Cl2SiZr and a molecular weight of 740.96 g/mol.

Molecular Properties

Compound NameCID 173229932
PubChem CID173229932
Molecular FormulaC43H34Cl2SiZr
Molecular Weight740.96 g/mol
Exact Mass738.09
IUPAC Name—
SMILESCC(C)(C)c1cc2c(-c3ccccc3-c3ccccc3)c(-c3ccccc3)ccc2[cH-]1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C31H27.C12H7Si.2ClH.Zr/c1-31(2,3)25-20-24-18-19-27(23-14-8-5-9-15-23)30(29(24)21-25)28-17-11-10-16-26(28)22-12-6-4-7-13-22;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h4-21H,1-3H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyYCOGBMGCHSIDJY-UHFFFAOYSA-L
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.96
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 173229932?
The IUPAC name of CID 173229932 (CID 173229932) is not available.
What is the SMILES notation for CID 173229932?
The canonical SMILES for CID 173229932 is CC(C)(C)c1cc2c(-c3ccccc3-c3ccccc3)c(-c3ccccc3)ccc2[cH-]1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 173229932?
The InChIKey is YCOGBMGCHSIDJY-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H27.C12H7Si.2ClH.Zr/c1-31(2,3)25-20-24-18-19-27(23-14-8-5-9-15-23)30(29(24)21-25)28-17-11-10-16-26(28)22-12-6-4-7-13-22;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h4-21H,1-3H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 173229932?
CID 173229932 has a molecular weight of 740.96 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173229932 is sourced from PubChem (CID 173229932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).