CID 87906198

C56H61Cl2Si3Zr-3 — CID 87906198

IUPAC—
SMILESCC(C)(C)c1cc2c(-c3ccccc3[Si](C)(C)C)cccc2[cH-]1.CC(C)(C)c1cc2c(-c3ccccc3[Si](C)(C)C)cccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C22H27Si.C12H7Si.2ClH.Zr/c2*1-22(2,3)17-14-16-10-9-12-18(20(16)15-17)19-11-7-8-13-21(19)23(4,5)6;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*7-15H,1-6H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyRTQRVQIHJGUVIO-UHFFFAOYSA-L
MW980.49 g/mol
LogP14.64
Rot. Bonds4

About CID 87906198

CID 87906198 (PubChem CID 87906198) has the molecular formula C56H61Cl2Si3Zr-3 and a molecular weight of 980.49 g/mol.

Molecular Properties

Compound NameCID 87906198
PubChem CID87906198
Molecular FormulaC56H61Cl2Si3Zr-3
Molecular Weight980.49 g/mol
Exact Mass977.25
IUPAC Name—
SMILESCC(C)(C)c1cc2c(-c3ccccc3[Si](C)(C)C)cccc2[cH-]1.CC(C)(C)c1cc2c(-c3ccccc3[Si](C)(C)C)cccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C22H27Si.C12H7Si.2ClH.Zr/c2*1-22(2,3)17-14-16-10-9-12-18(20(16)15-17)19-11-7-8-13-21(19)23(4,5)6;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*7-15H,1-6H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyRTQRVQIHJGUVIO-UHFFFAOYSA-L
XLogP14.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.49
LogP ≤ 514.64
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 87906198?
The IUPAC name of CID 87906198 (CID 87906198) is not available.
What is the SMILES notation for CID 87906198?
The canonical SMILES for CID 87906198 is CC(C)(C)c1cc2c(-c3ccccc3[Si](C)(C)C)cccc2[cH-]1.CC(C)(C)c1cc2c(-c3ccccc3[Si](C)(C)C)cccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87906198?
The InChIKey is RTQRVQIHJGUVIO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H27Si.C12H7Si.2ClH.Zr/c2*1-22(2,3)17-14-16-10-9-12-18(20(16)15-17)19-11-7-8-13-21(19)23(4,5)6;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*7-15H,1-6H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87906198?
CID 87906198 has a molecular weight of 980.49 g/mol, XLogP of 14.64, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87906198 is sourced from PubChem (CID 87906198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).