CID 173190253

C46H56Cl2SiZr — CID 173190253

IUPAC—
SMILESCCCCc1ccccc1-c1cccc2[cH-]c(C(C)C)cc12.CCCCc1ccccc1-c1cccc2[cH-]c(C(C)C)cc12.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C22H25.C2H6Si.2ClH.Zr/c2*1-4-5-9-17-10-6-7-12-20(17)21-13-8-11-18-14-19(16(2)3)15-22(18)21;1-3-2;;;/h2*6-8,10-16H,4-5,9H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyNDGDHKXSZQCXCZ-UHFFFAOYSA-L
MW799.17 g/mol
LogP15.55
Rot. Bonds10

About CID 173190253

CID 173190253 (PubChem CID 173190253) has the molecular formula C46H56Cl2SiZr and a molecular weight of 799.17 g/mol.

Molecular Properties

Compound NameCID 173190253
PubChem CID173190253
Molecular FormulaC46H56Cl2SiZr
Molecular Weight799.17 g/mol
Exact Mass796.26
IUPAC Name—
SMILESCCCCc1ccccc1-c1cccc2[cH-]c(C(C)C)cc12.CCCCc1ccccc1-c1cccc2[cH-]c(C(C)C)cc12.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C22H25.C2H6Si.2ClH.Zr/c2*1-4-5-9-17-10-6-7-12-20(17)21-13-8-11-18-14-19(16(2)3)15-22(18)21;1-3-2;;;/h2*6-8,10-16H,4-5,9H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyNDGDHKXSZQCXCZ-UHFFFAOYSA-L
XLogP15.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.17
LogP ≤ 515.55
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 173190253?
The IUPAC name of CID 173190253 (CID 173190253) is not available.
What is the SMILES notation for CID 173190253?
The canonical SMILES for CID 173190253 is CCCCc1ccccc1-c1cccc2[cH-]c(C(C)C)cc12.CCCCc1ccccc1-c1cccc2[cH-]c(C(C)C)cc12.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173190253?
The InChIKey is NDGDHKXSZQCXCZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H25.C2H6Si.2ClH.Zr/c2*1-4-5-9-17-10-6-7-12-20(17)21-13-8-11-18-14-19(16(2)3)15-22(18)21;1-3-2;;;/h2*6-8,10-16H,4-5,9H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173190253?
CID 173190253 has a molecular weight of 799.17 g/mol, XLogP of 15.55, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173190253 is sourced from PubChem (CID 173190253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).