CID 173154116

C28H22Br2Cl2S2SiZr — CID 173154116

IUPAC—
SMILESBrc1ccc(-c2cc3ccccc3[cH-]2)s1.Brc1ccc(-c2cc3ccccc3[cH-]2)s1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C13H8BrS.C2H6Si.2ClH.Zr/c2*14-13-6-5-12(15-13)11-7-9-3-1-2-4-10(9)8-11;1-3-2;;;/h2*1-8H;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyLQRYCQNRPKIRGU-UHFFFAOYSA-L
MW772.64 g/mol
LogP12.26
Rot. Bonds2

About CID 173154116

CID 173154116 (PubChem CID 173154116) has the molecular formula C28H22Br2Cl2S2SiZr and a molecular weight of 772.64 g/mol.

Molecular Properties

Compound NameCID 173154116
PubChem CID173154116
Molecular FormulaC28H22Br2Cl2S2SiZr
Molecular Weight772.64 g/mol
Exact Mass767.77
IUPAC Name—
SMILESBrc1ccc(-c2cc3ccccc3[cH-]2)s1.Brc1ccc(-c2cc3ccccc3[cH-]2)s1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C13H8BrS.C2H6Si.2ClH.Zr/c2*14-13-6-5-12(15-13)11-7-9-3-1-2-4-10(9)8-11;1-3-2;;;/h2*1-8H;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyLQRYCQNRPKIRGU-UHFFFAOYSA-L
XLogP12.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.64
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 173154116?
The IUPAC name of CID 173154116 (CID 173154116) is not available.
What is the SMILES notation for CID 173154116?
The canonical SMILES for CID 173154116 is Brc1ccc(-c2cc3ccccc3[cH-]2)s1.Brc1ccc(-c2cc3ccccc3[cH-]2)s1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173154116?
The InChIKey is LQRYCQNRPKIRGU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H8BrS.C2H6Si.2ClH.Zr/c2*14-13-6-5-12(15-13)11-7-9-3-1-2-4-10(9)8-11;1-3-2;;;/h2*1-8H;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173154116?
CID 173154116 has a molecular weight of 772.64 g/mol, XLogP of 12.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173154116 is sourced from PubChem (CID 173154116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).