CID 87935932

C25H29Cl2O2Si2Zr — CID 87935932

IUPAC—
SMILESC[Si](C)(C)OCCOC1=C(c2cc3c([cH-]c4ccccc43)c3c2[Si]3(C)C)CC=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C25H29O2Si2.2ClH.Zr/c1-28(2,3)27-14-13-26-23-12-8-11-19(23)22-16-20-18-10-7-6-9-17(18)15-21(20)24-25(22)29(24,4)5;;;/h6-10,12,15-16H,11,13-14H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeySPRZEUAQLOSCAY-UHFFFAOYSA-L
MW579.81 g/mol
LogP-0.61
Rot. Bonds6

About CID 87935932

CID 87935932 (PubChem CID 87935932) has the molecular formula C25H29Cl2O2Si2Zr and a molecular weight of 579.81 g/mol.

Molecular Properties

Compound NameCID 87935932
PubChem CID87935932
Molecular FormulaC25H29Cl2O2Si2Zr
Molecular Weight579.81 g/mol
Exact Mass577.01
IUPAC Name—
SMILESC[Si](C)(C)OCCOC1=C(c2cc3c([cH-]c4ccccc43)c3c2[Si]3(C)C)CC=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C25H29O2Si2.2ClH.Zr/c1-28(2,3)27-14-13-26-23-12-8-11-19(23)22-16-20-18-10-7-6-9-17(18)15-21(20)24-25(22)29(24,4)5;;;/h6-10,12,15-16H,11,13-14H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeySPRZEUAQLOSCAY-UHFFFAOYSA-L
XLogP-0.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.81
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 87935932?
The IUPAC name of CID 87935932 (CID 87935932) is not available.
What is the SMILES notation for CID 87935932?
The canonical SMILES for CID 87935932 is C[Si](C)(C)OCCOC1=C(c2cc3c([cH-]c4ccccc43)c3c2[Si]3(C)C)CC=C1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 87935932?
The InChIKey is SPRZEUAQLOSCAY-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H29O2Si2.2ClH.Zr/c1-28(2,3)27-14-13-26-23-12-8-11-19(23)22-16-20-18-10-7-6-9-17(18)15-21(20)24-25(22)29(24,4)5;;;/h6-10,12,15-16H,11,13-14H2,1-5H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of CID 87935932?
CID 87935932 has a molecular weight of 579.81 g/mol, XLogP of -0.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87935932 is sourced from PubChem (CID 87935932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).