CID 173177886

C54H72Cl2SiZr — CID 173177886

IUPAC—
SMILESCCc1ccc2[cH-]c(C)cc2c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.CCc1ccc2[cH-]c(C)cc2c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C26H33.C2H6Si.2ClH.Zr/c2*1-9-18-10-11-19-12-17(2)13-23(19)24(18)20-14-21(25(3,4)5)16-22(15-20)26(6,7)8;1-3-2;;;/h2*10-16H,9H2,1-8H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyFSJWNTIKMMBICD-UHFFFAOYSA-L
MW911.39 g/mol
LogP17.55
Rot. Bonds4

About CID 173177886

CID 173177886 (PubChem CID 173177886) has the molecular formula C54H72Cl2SiZr and a molecular weight of 911.39 g/mol.

Molecular Properties

Compound NameCID 173177886
PubChem CID173177886
Molecular FormulaC54H72Cl2SiZr
Molecular Weight911.39 g/mol
Exact Mass908.38
IUPAC Name—
SMILESCCc1ccc2[cH-]c(C)cc2c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.CCc1ccc2[cH-]c(C)cc2c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C26H33.C2H6Si.2ClH.Zr/c2*1-9-18-10-11-19-12-17(2)13-23(19)24(18)20-14-21(25(3,4)5)16-22(15-20)26(6,7)8;1-3-2;;;/h2*10-16H,9H2,1-8H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyFSJWNTIKMMBICD-UHFFFAOYSA-L
XLogP17.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.39
LogP ≤ 517.55
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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Related Compounds

CID 173178024
CID 173178024
CID 173178900
CID 173178900
2-butyl-4-(3,5-ditert-butylphenyl)-5-ethyl-1H-inden-1-ide;dichlorozirconium
CID 87884178
CID 173178114
CID 173178114
CID 173098186
CID 173098186
CID 173109182
CID 173109182
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-diethyl-1H-inden-1-ide;dichlorozirconium
CID 87884053
CID 173178313
CID 173178313
CID 173178913
CID 173178913
CID 173098301
CID 173098301
CID 173178033
CID 173178033
CID 173178343
CID 173178343

Frequently Asked Questions

What is the IUPAC name of CID 173177886?
The IUPAC name of CID 173177886 (CID 173177886) is not available.
What is the SMILES notation for CID 173177886?
The canonical SMILES for CID 173177886 is CCc1ccc2[cH-]c(C)cc2c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.CCc1ccc2[cH-]c(C)cc2c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173177886?
The InChIKey is FSJWNTIKMMBICD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H33.C2H6Si.2ClH.Zr/c2*1-9-18-10-11-19-12-17(2)13-23(19)24(18)20-14-21(25(3,4)5)16-22(15-20)26(6,7)8;1-3-2;;;/h2*10-16H,9H2,1-8H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173177886?
CID 173177886 has a molecular weight of 911.39 g/mol, XLogP of 17.55, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173177886 is sourced from PubChem (CID 173177886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).