CID 173178211

C44H52Cl2SiZr — CID 173178211

IUPAC—
SMILESCCc1ccccc1-c1c(C)ccc2[cH-]c(C(C)C)cc12.CCc1ccccc1-c1c(C)ccc2[cH-]c(C(C)C)cc12.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C21H23.C2H6Si.2ClH.Zr/c2*1-5-16-8-6-7-9-19(16)21-15(4)10-11-17-12-18(14(2)3)13-20(17)21;1-3-2;;;/h2*6-14H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeySHIPUBYZKLOGCO-UHFFFAOYSA-L
MW771.12 g/mol
LogP14.60
Rot. Bonds6

About CID 173178211

CID 173178211 (PubChem CID 173178211) has the molecular formula C44H52Cl2SiZr and a molecular weight of 771.12 g/mol.

Molecular Properties

Compound NameCID 173178211
PubChem CID173178211
Molecular FormulaC44H52Cl2SiZr
Molecular Weight771.12 g/mol
Exact Mass768.23
IUPAC Name—
SMILESCCc1ccccc1-c1c(C)ccc2[cH-]c(C(C)C)cc12.CCc1ccccc1-c1c(C)ccc2[cH-]c(C(C)C)cc12.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C21H23.C2H6Si.2ClH.Zr/c2*1-5-16-8-6-7-9-19(16)21-15(4)10-11-17-12-18(14(2)3)13-20(17)21;1-3-2;;;/h2*6-14H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeySHIPUBYZKLOGCO-UHFFFAOYSA-L
XLogP14.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.12
LogP ≤ 514.60
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 173178211?
The IUPAC name of CID 173178211 (CID 173178211) is not available.
What is the SMILES notation for CID 173178211?
The canonical SMILES for CID 173178211 is CCc1ccccc1-c1c(C)ccc2[cH-]c(C(C)C)cc12.CCc1ccccc1-c1c(C)ccc2[cH-]c(C(C)C)cc12.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173178211?
The InChIKey is SHIPUBYZKLOGCO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H23.C2H6Si.2ClH.Zr/c2*1-5-16-8-6-7-9-19(16)21-15(4)10-11-17-12-18(14(2)3)13-20(17)21;1-3-2;;;/h2*6-14H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173178211?
CID 173178211 has a molecular weight of 771.12 g/mol, XLogP of 14.60, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173178211 is sourced from PubChem (CID 173178211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).