CID 173178337

C46H56Cl2SiZr — CID 173178337

IUPAC—
SMILESCCCCc1ccc2[cH-]c(CCC)cc2c1-c1ccccc1.CCCCc1ccc2[cH-]c(CCC)cc2c1-c1ccccc1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C22H25.C2H6Si.2ClH.Zr/c2*1-3-5-10-19-13-14-20-15-17(9-4-2)16-21(20)22(19)18-11-7-6-8-12-18;1-3-2;;;/h2*6-8,11-16H,3-5,9-10H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyRHUSAUYNICJUPT-UHFFFAOYSA-L
MW799.17 g/mol
LogP15.20
Rot. Bonds12

About CID 173178337

CID 173178337 (PubChem CID 173178337) has the molecular formula C46H56Cl2SiZr and a molecular weight of 799.17 g/mol.

Molecular Properties

Compound NameCID 173178337
PubChem CID173178337
Molecular FormulaC46H56Cl2SiZr
Molecular Weight799.17 g/mol
Exact Mass796.26
IUPAC Name—
SMILESCCCCc1ccc2[cH-]c(CCC)cc2c1-c1ccccc1.CCCCc1ccc2[cH-]c(CCC)cc2c1-c1ccccc1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C22H25.C2H6Si.2ClH.Zr/c2*1-3-5-10-19-13-14-20-15-17(9-4-2)16-21(20)22(19)18-11-7-6-8-12-18;1-3-2;;;/h2*6-8,11-16H,3-5,9-10H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyRHUSAUYNICJUPT-UHFFFAOYSA-L
XLogP15.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.17
LogP ≤ 515.20
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

CID 173178161
CID 173178161
CID 173177906
CID 173177906
CID 173177988
CID 173177988
CID 173178420
CID 173178420
CID 173178397
CID 173178397
CID 173178182
CID 173178182
CID 173178358
CID 173178358
CID 173177810
CID 173177810
CID 173178313
CID 173178313
CID 87866649
CID 87866649
dichlorozirconium;4-(3,5-dimethylphenyl)-2,5-dipropyl-1H-inden-1-ide
CID 87884251
CID 173178343
CID 173178343

Frequently Asked Questions

What is the IUPAC name of CID 173178337?
The IUPAC name of CID 173178337 (CID 173178337) is not available.
What is the SMILES notation for CID 173178337?
The canonical SMILES for CID 173178337 is CCCCc1ccc2[cH-]c(CCC)cc2c1-c1ccccc1.CCCCc1ccc2[cH-]c(CCC)cc2c1-c1ccccc1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173178337?
The InChIKey is RHUSAUYNICJUPT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H25.C2H6Si.2ClH.Zr/c2*1-3-5-10-19-13-14-20-15-17(9-4-2)16-21(20)22(19)18-11-7-6-8-12-18;1-3-2;;;/h2*6-8,11-16H,3-5,9-10H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173178337?
CID 173178337 has a molecular weight of 799.17 g/mol, XLogP of 15.20, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173178337 is sourced from PubChem (CID 173178337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).