CID 87936249

C26H31Cl2OSi2Zr — CID 87936249

IUPAC—
SMILESCC(CC1=C(c2cc3c([cH-]c4ccccc43)c3c2[Si]3(C)C)CC=C1)O[Si](C)(C)C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C26H31OSi2.2ClH.Zr/c1-17(27-28(2,3)4)14-18-11-9-13-21(18)24-16-22-20-12-8-7-10-19(20)15-23(22)25-26(24)29(25,5)6;;;/h7-12,15-17H,13-14H2,1-6H3;2*1H;/q-1;;;+3/p-2
InChIKeyUNOSMTHMMHAADB-UHFFFAOYSA-L
MW577.84 g/mol
LogP0.20
Rot. Bonds5

About CID 87936249

CID 87936249 (PubChem CID 87936249) has the molecular formula C26H31Cl2OSi2Zr and a molecular weight of 577.84 g/mol.

Molecular Properties

Compound NameCID 87936249
PubChem CID87936249
Molecular FormulaC26H31Cl2OSi2Zr
Molecular Weight577.84 g/mol
Exact Mass575.03
IUPAC Name—
SMILESCC(CC1=C(c2cc3c([cH-]c4ccccc43)c3c2[Si]3(C)C)CC=C1)O[Si](C)(C)C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C26H31OSi2.2ClH.Zr/c1-17(27-28(2,3)4)14-18-11-9-13-21(18)24-16-22-20-12-8-7-10-19(20)15-23(22)25-26(24)29(25,5)6;;;/h7-12,15-17H,13-14H2,1-6H3;2*1H;/q-1;;;+3/p-2
InChIKeyUNOSMTHMMHAADB-UHFFFAOYSA-L
XLogP0.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.84
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 87936249?
The IUPAC name of CID 87936249 (CID 87936249) is not available.
What is the SMILES notation for CID 87936249?
The canonical SMILES for CID 87936249 is CC(CC1=C(c2cc3c([cH-]c4ccccc43)c3c2[Si]3(C)C)CC=C1)O[Si](C)(C)C.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 87936249?
The InChIKey is UNOSMTHMMHAADB-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H31OSi2.2ClH.Zr/c1-17(27-28(2,3)4)14-18-11-9-13-21(18)24-16-22-20-12-8-7-10-19(20)15-23(22)25-26(24)29(25,5)6;;;/h7-12,15-17H,13-14H2,1-6H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of CID 87936249?
CID 87936249 has a molecular weight of 577.84 g/mol, XLogP of 0.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87936249 is sourced from PubChem (CID 87936249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).