CID 87936040

C26H31Cl2OSi2Zr — CID 87936040

IUPAC—
SMILESC[Si](C)(C)OCCCC1=C(c2cc3c([cH-]c4ccccc43)c3c2[Si]3(C)C)CC=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C26H31OSi2.2ClH.Zr/c1-28(2,3)27-15-9-12-18-11-8-14-20(18)24-17-22-21-13-7-6-10-19(21)16-23(22)25-26(24)29(25,4)5;;;/h6-8,10-11,13,16-17H,9,12,14-15H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyIHAGVGSRAVLGDE-UHFFFAOYSA-L
MW577.84 g/mol
LogP0.20
Rot. Bonds6

About CID 87936040

CID 87936040 (PubChem CID 87936040) has the molecular formula C26H31Cl2OSi2Zr and a molecular weight of 577.84 g/mol.

Molecular Properties

Compound NameCID 87936040
PubChem CID87936040
Molecular FormulaC26H31Cl2OSi2Zr
Molecular Weight577.84 g/mol
Exact Mass575.03
IUPAC Name—
SMILESC[Si](C)(C)OCCCC1=C(c2cc3c([cH-]c4ccccc43)c3c2[Si]3(C)C)CC=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C26H31OSi2.2ClH.Zr/c1-28(2,3)27-15-9-12-18-11-8-14-20(18)24-17-22-21-13-7-6-10-19(21)16-23(22)25-26(24)29(25,4)5;;;/h6-8,10-11,13,16-17H,9,12,14-15H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyIHAGVGSRAVLGDE-UHFFFAOYSA-L
XLogP0.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
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': '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 87936040?
The IUPAC name of CID 87936040 (CID 87936040) is not available.
What is the SMILES notation for CID 87936040?
The canonical SMILES for CID 87936040 is C[Si](C)(C)OCCCC1=C(c2cc3c([cH-]c4ccccc43)c3c2[Si]3(C)C)CC=C1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 87936040?
The InChIKey is IHAGVGSRAVLGDE-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H31OSi2.2ClH.Zr/c1-28(2,3)27-15-9-12-18-11-8-14-20(18)24-17-22-21-13-7-6-10-19(21)16-23(22)25-26(24)29(25,4)5;;;/h6-8,10-11,13,16-17H,9,12,14-15H2,1-5H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of CID 87936040?
CID 87936040 has a molecular weight of 577.84 g/mol, XLogP of 0.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87936040 is sourced from PubChem (CID 87936040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).