CID 173178281

C54H80Cl2Si5Zr — CID 173178281

IUPAC—
SMILESC[Si]C.Cc1ccc2[cH-]c(CC(C)C)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.Cc1ccc2[cH-]c(CC(C)C)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.Cl[Zr+2]Cl
InChIInChI=1S/2C26H37Si2.C2H6Si.2ClH.Zr/c2*1-18(2)12-20-13-21-11-10-19(3)26(25(21)14-20)22-15-23(27(4,5)6)17-24(16-22)28(7,8)9;1-3-2;;;/h2*10-11,13-18H,12H2,1-9H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyPOPDODJCKPHTMR-UHFFFAOYSA-L
MW1031.79 g/mol
LogP15.81
Rot. Bonds10

About CID 173178281

CID 173178281 (PubChem CID 173178281) has the molecular formula C54H80Cl2Si5Zr and a molecular weight of 1031.79 g/mol.

Molecular Properties

Compound NameCID 173178281
PubChem CID173178281
Molecular FormulaC54H80Cl2Si5Zr
Molecular Weight1031.79 g/mol
Exact Mass1028.35
IUPAC Name—
SMILESC[Si]C.Cc1ccc2[cH-]c(CC(C)C)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.Cc1ccc2[cH-]c(CC(C)C)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.Cl[Zr+2]Cl
InChIInChI=1S/2C26H37Si2.C2H6Si.2ClH.Zr/c2*1-18(2)12-20-13-21-11-10-19(3)26(25(21)14-20)22-15-23(27(4,5)6)17-24(16-22)28(7,8)9;1-3-2;;;/h2*10-11,13-18H,12H2,1-9H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyPOPDODJCKPHTMR-UHFFFAOYSA-L
XLogP15.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.79
LogP ≤ 515.81
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 173178281?
The IUPAC name of CID 173178281 (CID 173178281) is not available.
What is the SMILES notation for CID 173178281?
The canonical SMILES for CID 173178281 is C[Si]C.Cc1ccc2[cH-]c(CC(C)C)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.Cc1ccc2[cH-]c(CC(C)C)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173178281?
The InChIKey is POPDODJCKPHTMR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H37Si2.C2H6Si.2ClH.Zr/c2*1-18(2)12-20-13-21-11-10-19(3)26(25(21)14-20)22-15-23(27(4,5)6)17-24(16-22)28(7,8)9;1-3-2;;;/h2*10-11,13-18H,12H2,1-9H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173178281?
CID 173178281 has a molecular weight of 1031.79 g/mol, XLogP of 15.81, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173178281 is sourced from PubChem (CID 173178281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).