CID 173192694

C38H36Cl2SiZr — CID 173192694

IUPAC—
SMILESC[Si]C.Cc1cc2c(C=Cc3ccccc3)cccc2[cH-]1.Cc1cc2c(C=Cc3ccccc3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C18H15.C2H6Si.2ClH.Zr/c2*1-14-12-17-9-5-8-16(18(17)13-14)11-10-15-6-3-2-4-7-15;1-3-2;;;/h2*2-13H,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyJTFZTWVFDOKTNS-UHFFFAOYSA-L
MW682.92 g/mol
LogP12.24
Rot. Bonds4

About CID 173192694

CID 173192694 (PubChem CID 173192694) has the molecular formula C38H36Cl2SiZr and a molecular weight of 682.92 g/mol.

Molecular Properties

Compound NameCID 173192694
PubChem CID173192694
Molecular FormulaC38H36Cl2SiZr
Molecular Weight682.92 g/mol
Exact Mass680.10
IUPAC Name—
SMILESC[Si]C.Cc1cc2c(C=Cc3ccccc3)cccc2[cH-]1.Cc1cc2c(C=Cc3ccccc3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C18H15.C2H6Si.2ClH.Zr/c2*1-14-12-17-9-5-8-16(18(17)13-14)11-10-15-6-3-2-4-7-15;1-3-2;;;/h2*2-13H,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyJTFZTWVFDOKTNS-UHFFFAOYSA-L
XLogP12.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.92
LogP ≤ 512.24
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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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CID 173192733
CID 173192733
CID 173153802
CID 173153802
CID 173124092
CID 173124092
CID 173178834
CID 173178834
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Frequently Asked Questions

What is the IUPAC name of CID 173192694?
The IUPAC name of CID 173192694 (CID 173192694) is not available.
What is the SMILES notation for CID 173192694?
The canonical SMILES for CID 173192694 is C[Si]C.Cc1cc2c(C=Cc3ccccc3)cccc2[cH-]1.Cc1cc2c(C=Cc3ccccc3)cccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173192694?
The InChIKey is JTFZTWVFDOKTNS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15.C2H6Si.2ClH.Zr/c2*1-14-12-17-9-5-8-16(18(17)13-14)11-10-15-6-3-2-4-7-15;1-3-2;;;/h2*2-13H,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173192694?
CID 173192694 has a molecular weight of 682.92 g/mol, XLogP of 12.24, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173192694 is sourced from PubChem (CID 173192694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).