CID 173192807

C38H36Cl2SiZr — CID 173192807

IUPAC—
SMILESC=CCc1cccc2[cH-]c(-c3ccccc3)cc12.C=CCc1cccc2[cH-]c(-c3ccccc3)cc12.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C18H15.C2H6Si.2ClH.Zr/c2*1-2-7-15-10-6-11-16-12-17(13-18(15)16)14-8-4-3-5-9-14;1-3-2;;;/h2*2-6,8-13H,1,7H2;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyNHUPPSPXQQRZHE-UHFFFAOYSA-L
MW682.92 g/mol
LogP12.07
Rot. Bonds6

About CID 173192807

CID 173192807 (PubChem CID 173192807) has the molecular formula C38H36Cl2SiZr and a molecular weight of 682.92 g/mol.

Molecular Properties

Compound NameCID 173192807
PubChem CID173192807
Molecular FormulaC38H36Cl2SiZr
Molecular Weight682.92 g/mol
Exact Mass680.10
IUPAC Name—
SMILESC=CCc1cccc2[cH-]c(-c3ccccc3)cc12.C=CCc1cccc2[cH-]c(-c3ccccc3)cc12.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C18H15.C2H6Si.2ClH.Zr/c2*1-2-7-15-10-6-11-16-12-17(13-18(15)16)14-8-4-3-5-9-14;1-3-2;;;/h2*2-6,8-13H,1,7H2;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyNHUPPSPXQQRZHE-UHFFFAOYSA-L
XLogP12.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.92
LogP ≤ 512.07
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173192807?
The IUPAC name of CID 173192807 (CID 173192807) is not available.
What is the SMILES notation for CID 173192807?
The canonical SMILES for CID 173192807 is C=CCc1cccc2[cH-]c(-c3ccccc3)cc12.C=CCc1cccc2[cH-]c(-c3ccccc3)cc12.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173192807?
The InChIKey is NHUPPSPXQQRZHE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15.C2H6Si.2ClH.Zr/c2*1-2-7-15-10-6-11-16-12-17(13-18(15)16)14-8-4-3-5-9-14;1-3-2;;;/h2*2-6,8-13H,1,7H2;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173192807?
CID 173192807 has a molecular weight of 682.92 g/mol, XLogP of 12.07, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173192807 is sourced from PubChem (CID 173192807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).