CID 172998737

C41H38Cl2SiZr — CID 172998737

IUPAC—
SMILESCCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.C[Si]c1ccccc1.Cl[Zr+2]Cl
InChIInChI=1S/2C17H15.C7H8Si.2ClH.Zr/c2*1-2-13-11-15-9-6-10-16(17(15)12-13)14-7-4-3-5-8-14;1-8-7-5-3-2-4-6-7;;;/h2*3-12H,2H2,1H3;2-6H,1H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyRVXHABRDOSQDNC-UHFFFAOYSA-L
MW720.97 g/mol
LogP12.02
Rot. Bonds5

About CID 172998737

CID 172998737 (PubChem CID 172998737) has the molecular formula C41H38Cl2SiZr and a molecular weight of 720.97 g/mol.

Molecular Properties

Compound NameCID 172998737
PubChem CID172998737
Molecular FormulaC41H38Cl2SiZr
Molecular Weight720.97 g/mol
Exact Mass718.12
IUPAC Name—
SMILESCCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.C[Si]c1ccccc1.Cl[Zr+2]Cl
InChIInChI=1S/2C17H15.C7H8Si.2ClH.Zr/c2*1-2-13-11-15-9-6-10-16(17(15)12-13)14-7-4-3-5-8-14;1-8-7-5-3-2-4-6-7;;;/h2*3-12H,2H2,1H3;2-6H,1H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyRVXHABRDOSQDNC-UHFFFAOYSA-L
XLogP12.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.97
LogP ≤ 512.02
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 172998737?
The IUPAC name of CID 172998737 (CID 172998737) is not available.
What is the SMILES notation for CID 172998737?
The canonical SMILES for CID 172998737 is CCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.C[Si]c1ccccc1.Cl[Zr+2]Cl.
What is the InChIKey of CID 172998737?
The InChIKey is RVXHABRDOSQDNC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H15.C7H8Si.2ClH.Zr/c2*1-2-13-11-15-9-6-10-16(17(15)12-13)14-7-4-3-5-8-14;1-8-7-5-3-2-4-6-7;;;/h2*3-12H,2H2,1H3;2-6H,1H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 172998737?
CID 172998737 has a molecular weight of 720.97 g/mol, XLogP of 12.02, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172998737 is sourced from PubChem (CID 172998737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).