CID 173178033

C56H84Cl2Si5Zr — CID 173178033

IUPAC—
SMILESCCc1ccc2[cH-]c(C(C)CC)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.CCc1ccc2[cH-]c(C(C)CC)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C27H39Si2.C2H6Si.2ClH.Zr/c2*1-10-19(3)22-14-21-13-12-20(11-2)27(26(21)17-22)23-15-24(28(4,5)6)18-25(16-23)29(7,8)9;1-3-2;;;/h2*12-19H,10-11H2,1-9H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyNBVQBWIZZWRGFI-UHFFFAOYSA-L
MW1059.85 g/mol
LogP16.95
Rot. Bonds12

About CID 173178033

CID 173178033 (PubChem CID 173178033) has the molecular formula C56H84Cl2Si5Zr and a molecular weight of 1059.85 g/mol.

Molecular Properties

Compound NameCID 173178033
PubChem CID173178033
Molecular FormulaC56H84Cl2Si5Zr
Molecular Weight1059.85 g/mol
Exact Mass1056.38
IUPAC Name—
SMILESCCc1ccc2[cH-]c(C(C)CC)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.CCc1ccc2[cH-]c(C(C)CC)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C27H39Si2.C2H6Si.2ClH.Zr/c2*1-10-19(3)22-14-21-13-12-20(11-2)27(26(21)17-22)23-15-24(28(4,5)6)18-25(16-23)29(7,8)9;1-3-2;;;/h2*12-19H,10-11H2,1-9H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyNBVQBWIZZWRGFI-UHFFFAOYSA-L
XLogP16.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.85
LogP ≤ 516.95
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 173178033?
The IUPAC name of CID 173178033 (CID 173178033) is not available.
What is the SMILES notation for CID 173178033?
The canonical SMILES for CID 173178033 is CCc1ccc2[cH-]c(C(C)CC)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.CCc1ccc2[cH-]c(C(C)CC)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173178033?
The InChIKey is NBVQBWIZZWRGFI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H39Si2.C2H6Si.2ClH.Zr/c2*1-10-19(3)22-14-21-13-12-20(11-2)27(26(21)17-22)23-15-24(28(4,5)6)18-25(16-23)29(7,8)9;1-3-2;;;/h2*12-19H,10-11H2,1-9H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173178033?
CID 173178033 has a molecular weight of 1059.85 g/mol, XLogP of 16.95, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173178033 is sourced from PubChem (CID 173178033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).