CID 173178420

C46H56Cl2SiZr — CID 173178420

IUPAC—
SMILESCCCc1ccc2[cH-]c(C(C)(C)C)cc2c1-c1ccccc1.CCCc1ccc2[cH-]c(C(C)(C)C)cc2c1-c1ccccc1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C22H25.C2H6Si.2ClH.Zr/c2*1-5-9-16-12-13-18-14-19(22(2,3)4)15-20(18)21(16)17-10-7-6-8-11-17;1-3-2;;;/h2*6-8,10-15H,5,9H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyRLGXVOVZRBQFMH-UHFFFAOYSA-L
MW799.17 g/mol
LogP15.11
Rot. Bonds6

About CID 173178420

CID 173178420 (PubChem CID 173178420) has the molecular formula C46H56Cl2SiZr and a molecular weight of 799.17 g/mol.

Molecular Properties

Compound NameCID 173178420
PubChem CID173178420
Molecular FormulaC46H56Cl2SiZr
Molecular Weight799.17 g/mol
Exact Mass796.26
IUPAC Name—
SMILESCCCc1ccc2[cH-]c(C(C)(C)C)cc2c1-c1ccccc1.CCCc1ccc2[cH-]c(C(C)(C)C)cc2c1-c1ccccc1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C22H25.C2H6Si.2ClH.Zr/c2*1-5-9-16-12-13-18-14-19(22(2,3)4)15-20(18)21(16)17-10-7-6-8-11-17;1-3-2;;;/h2*6-8,10-15H,5,9H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyRLGXVOVZRBQFMH-UHFFFAOYSA-L
XLogP15.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.17
LogP ≤ 515.11
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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CID 173178337
CID 173178161
CID 173178161
CID 173178860
CID 173178860
CID 173178024
CID 173178024
CID 173178343
CID 173178343
CID 173177988
CID 173177988
CID 173178313
CID 173178313
CID 87866237
CID 87866237
CID 173178182
CID 173178182
CID 173178924
CID 173178924
CID 173178114
CID 173178114
CID 173178839
CID 173178839

Frequently Asked Questions

What is the IUPAC name of CID 173178420?
The IUPAC name of CID 173178420 (CID 173178420) is not available.
What is the SMILES notation for CID 173178420?
The canonical SMILES for CID 173178420 is CCCc1ccc2[cH-]c(C(C)(C)C)cc2c1-c1ccccc1.CCCc1ccc2[cH-]c(C(C)(C)C)cc2c1-c1ccccc1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173178420?
The InChIKey is RLGXVOVZRBQFMH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H25.C2H6Si.2ClH.Zr/c2*1-5-9-16-12-13-18-14-19(22(2,3)4)15-20(18)21(16)17-10-7-6-8-11-17;1-3-2;;;/h2*6-8,10-15H,5,9H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173178420?
CID 173178420 has a molecular weight of 799.17 g/mol, XLogP of 15.11, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173178420 is sourced from PubChem (CID 173178420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).