CID 172996651

C38H37SiZr — CID 172996651

IUPAC—
SMILESC[Si]C.Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.[C-](=C\C=Cc1ccccc1)\c1ccccc1.[Zr+3]
InChIInChI=1S/C16H13.2C10H9.C2H6Si.Zr/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16;2*1-8-6-9-4-2-3-5-10(9)7-8;1-3-2;/h1-13H;2*2-7H,1H3;1-2H3;/q3*-1;;+3
InChIKeyYCRUKCMEPOYLEI-UHFFFAOYSA-N
MW613.02 g/mol
LogP10.63
Rot. Bonds3

About CID 172996651

CID 172996651 (PubChem CID 172996651) has the molecular formula C38H37SiZr and a molecular weight of 613.02 g/mol.

Molecular Properties

Compound NameCID 172996651
PubChem CID172996651
Molecular FormulaC38H37SiZr
Molecular Weight613.02 g/mol
Exact Mass611.17
IUPAC Name—
SMILESC[Si]C.Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.[C-](=C\C=Cc1ccccc1)\c1ccccc1.[Zr+3]
InChIInChI=1S/C16H13.2C10H9.C2H6Si.Zr/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16;2*1-8-6-9-4-2-3-5-10(9)7-8;1-3-2;/h1-13H;2*2-7H,1H3;1-2H3;/q3*-1;;+3
InChIKeyYCRUKCMEPOYLEI-UHFFFAOYSA-N
XLogP10.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.02
LogP ≤ 510.63
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172996651?
The IUPAC name of CID 172996651 (CID 172996651) is not available.
What is the SMILES notation for CID 172996651?
The canonical SMILES for CID 172996651 is C[Si]C.Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.[C-](=C\C=Cc1ccccc1)\c1ccccc1.[Zr+3].
What is the InChIKey of CID 172996651?
The InChIKey is YCRUKCMEPOYLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13.2C10H9.C2H6Si.Zr/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16;2*1-8-6-9-4-2-3-5-10(9)7-8;1-3-2;/h1-13H;2*2-7H,1H3;1-2H3;/q3*-1;;+3.
What are the key properties of CID 172996651?
CID 172996651 has a molecular weight of 613.02 g/mol, XLogP of 10.63, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172996651 is sourced from PubChem (CID 172996651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).