CID 173229419

C31H26Cl2SiZr — CID 173229419

IUPAC—
SMILESCCCc1ccc2[cH-]c(C)cc2c1-c1ccccc1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C19H19.C12H7Si.2ClH.Zr/c1-3-7-15-10-11-17-12-14(2)13-18(17)19(15)16-8-5-4-6-9-16;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h4-6,8-13H,3,7H2,1-2H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyJFNVJBCFHLESLI-UHFFFAOYSA-L
MW588.77 g/mol
LogP0.61
Rot. Bonds3

About CID 173229419

CID 173229419 (PubChem CID 173229419) has the molecular formula C31H26Cl2SiZr and a molecular weight of 588.77 g/mol.

Molecular Properties

Compound NameCID 173229419
PubChem CID173229419
Molecular FormulaC31H26Cl2SiZr
Molecular Weight588.77 g/mol
Exact Mass586.02
IUPAC Name—
SMILESCCCc1ccc2[cH-]c(C)cc2c1-c1ccccc1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C19H19.C12H7Si.2ClH.Zr/c1-3-7-15-10-11-17-12-14(2)13-18(17)19(15)16-8-5-4-6-9-16;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h4-6,8-13H,3,7H2,1-2H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyJFNVJBCFHLESLI-UHFFFAOYSA-L
XLogP0.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.77
LogP ≤ 50.61
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 173229419?
The IUPAC name of CID 173229419 (CID 173229419) is not available.
What is the SMILES notation for CID 173229419?
The canonical SMILES for CID 173229419 is CCCc1ccc2[cH-]c(C)cc2c1-c1ccccc1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 173229419?
The InChIKey is JFNVJBCFHLESLI-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H19.C12H7Si.2ClH.Zr/c1-3-7-15-10-11-17-12-14(2)13-18(17)19(15)16-8-5-4-6-9-16;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h4-6,8-13H,3,7H2,1-2H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 173229419?
CID 173229419 has a molecular weight of 588.77 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173229419 is sourced from PubChem (CID 173229419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).