CID 173193871

C39H50Cl2SiZr — CID 173193871

IUPAC—
SMILESC[Si]c1ccccc1.Cc1[cH-]c2c(C)ccc(C(C)(C)C)c2c1C.Cc1[cH-]c2c(C)ccc(C(C)(C)C)c2c1C.Cl[Zr+2]Cl
InChIInChI=1S/2C16H21.C7H8Si.2ClH.Zr/c2*1-10-7-8-14(16(4,5)6)15-12(3)11(2)9-13(10)15;1-8-7-5-3-2-4-6-7;;;/h2*7-9H,1-6H3;2-6H,1H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyWBMGZSXUSNSNBY-UHFFFAOYSA-L
MW709.05 g/mol
LogP12.00
Rot. Bonds1

About CID 173193871

CID 173193871 (PubChem CID 173193871) has the molecular formula C39H50Cl2SiZr and a molecular weight of 709.05 g/mol.

Molecular Properties

Compound NameCID 173193871
PubChem CID173193871
Molecular FormulaC39H50Cl2SiZr
Molecular Weight709.05 g/mol
Exact Mass706.21
IUPAC Name—
SMILESC[Si]c1ccccc1.Cc1[cH-]c2c(C)ccc(C(C)(C)C)c2c1C.Cc1[cH-]c2c(C)ccc(C(C)(C)C)c2c1C.Cl[Zr+2]Cl
InChIInChI=1S/2C16H21.C7H8Si.2ClH.Zr/c2*1-10-7-8-14(16(4,5)6)15-12(3)11(2)9-13(10)15;1-8-7-5-3-2-4-6-7;;;/h2*7-9H,1-6H3;2-6H,1H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyWBMGZSXUSNSNBY-UHFFFAOYSA-L
XLogP12.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.05
LogP ≤ 512.00
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 173193871?
The IUPAC name of CID 173193871 (CID 173193871) is not available.
What is the SMILES notation for CID 173193871?
The canonical SMILES for CID 173193871 is C[Si]c1ccccc1.Cc1[cH-]c2c(C)ccc(C(C)(C)C)c2c1C.Cc1[cH-]c2c(C)ccc(C(C)(C)C)c2c1C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173193871?
The InChIKey is WBMGZSXUSNSNBY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H21.C7H8Si.2ClH.Zr/c2*1-10-7-8-14(16(4,5)6)15-12(3)11(2)9-13(10)15;1-8-7-5-3-2-4-6-7;;;/h2*7-9H,1-6H3;2-6H,1H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173193871?
CID 173193871 has a molecular weight of 709.05 g/mol, XLogP of 12.00, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173193871 is sourced from PubChem (CID 173193871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).