CID 173177876

C56H84Cl2Si5Zr — CID 173177876

IUPAC—
SMILESCC(C)c1cc2c(-c3cc([Si](C)(C)C)cc([Si](C)(C)C)c3)c(C(C)C)ccc2[cH-]1.CC(C)c1cc2c(-c3cc([Si](C)(C)C)cc([Si](C)(C)C)c3)c(C(C)C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C27H39Si2.C2H6Si.2ClH.Zr/c2*1-18(2)21-13-20-11-12-25(19(3)4)27(26(20)16-21)22-14-23(28(5,6)7)17-24(15-22)29(8,9)10;1-3-2;;;/h2*11-19H,1-10H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyBQCWHMLQPICOQO-UHFFFAOYSA-L
MW1059.85 g/mol
LogP17.29
Rot. Bonds10

About CID 173177876

CID 173177876 (PubChem CID 173177876) has the molecular formula C56H84Cl2Si5Zr and a molecular weight of 1059.85 g/mol.

Molecular Properties

Compound NameCID 173177876
PubChem CID173177876
Molecular FormulaC56H84Cl2Si5Zr
Molecular Weight1059.85 g/mol
Exact Mass1056.38
IUPAC Name—
SMILESCC(C)c1cc2c(-c3cc([Si](C)(C)C)cc([Si](C)(C)C)c3)c(C(C)C)ccc2[cH-]1.CC(C)c1cc2c(-c3cc([Si](C)(C)C)cc([Si](C)(C)C)c3)c(C(C)C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C27H39Si2.C2H6Si.2ClH.Zr/c2*1-18(2)21-13-20-11-12-25(19(3)4)27(26(20)16-21)22-14-23(28(5,6)7)17-24(15-22)29(8,9)10;1-3-2;;;/h2*11-19H,1-10H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyBQCWHMLQPICOQO-UHFFFAOYSA-L
XLogP17.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.85
LogP ≤ 517.29
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 173177876?
The IUPAC name of CID 173177876 (CID 173177876) is not available.
What is the SMILES notation for CID 173177876?
The canonical SMILES for CID 173177876 is CC(C)c1cc2c(-c3cc([Si](C)(C)C)cc([Si](C)(C)C)c3)c(C(C)C)ccc2[cH-]1.CC(C)c1cc2c(-c3cc([Si](C)(C)C)cc([Si](C)(C)C)c3)c(C(C)C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173177876?
The InChIKey is BQCWHMLQPICOQO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H39Si2.C2H6Si.2ClH.Zr/c2*1-18(2)21-13-20-11-12-25(19(3)4)27(26(20)16-21)22-14-23(28(5,6)7)17-24(15-22)29(8,9)10;1-3-2;;;/h2*11-19H,1-10H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173177876?
CID 173177876 has a molecular weight of 1059.85 g/mol, XLogP of 17.29, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173177876 is sourced from PubChem (CID 173177876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).