CID 173067996

C30H23SiZr — CID 173067996

IUPAC—
SMILES[C-]1=C([Si](c2ccccc2)c2ccccc2)C=CC1.[Zr+2].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C17H14Si.C13H9.Zr/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;/h1-7,9-13H,8H2;1-9H;/q2*-1;+2
InChIKeyUVRNKAJTHKDKFI-UHFFFAOYSA-N
MW502.82 g/mol
LogP6.23
Rot. Bonds3

About CID 173067996

CID 173067996 (PubChem CID 173067996) has the molecular formula C30H23SiZr and a molecular weight of 502.82 g/mol.

Molecular Properties

Compound NameCID 173067996
PubChem CID173067996
Molecular FormulaC30H23SiZr
Molecular Weight502.82 g/mol
Exact Mass501.06
IUPAC Name—
SMILES[C-]1=C([Si](c2ccccc2)c2ccccc2)C=CC1.[Zr+2].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C17H14Si.C13H9.Zr/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;/h1-7,9-13H,8H2;1-9H;/q2*-1;+2
InChIKeyUVRNKAJTHKDKFI-UHFFFAOYSA-N
XLogP6.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.82
LogP ≤ 56.23
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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cyclopenta-1,3-diene;9H-fluoren-9-ide;hydride;methylidenehafnium(2+)
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cyclopenta-1,3-diene;9H-fluoren-9-ide;titanium(4+);dichloride
CID 87101437
cyclopenta-1,3-diene;9H-fluoren-9-ide;propane;zirconium(2+);dichloride
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cyclopenta-1,3-diene;9H-fluoren-9-ide;methylidenezirconium(2+);dichloride
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Frequently Asked Questions

What is the IUPAC name of CID 173067996?
The IUPAC name of CID 173067996 (CID 173067996) is not available.
What is the SMILES notation for CID 173067996?
The canonical SMILES for CID 173067996 is [C-]1=C([Si](c2ccccc2)c2ccccc2)C=CC1.[Zr+2].c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 173067996?
The InChIKey is UVRNKAJTHKDKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Si.C13H9.Zr/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;/h1-7,9-13H,8H2;1-9H;/q2*-1;+2.
What are the key properties of CID 173067996?
CID 173067996 has a molecular weight of 502.82 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173067996 is sourced from PubChem (CID 173067996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).