CID 87834613

C22H33Cl2SiZr — CID 87834613

IUPAC—
SMILESCC1=C(C2(C)[C-]=C3C(C(C)(C)C)=C2[Si]3(C)C)CC(C(C)(C)C)=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C22H33Si.2ClH.Zr/c1-14-11-15(20(2,3)4)12-16(14)22(8)13-17-18(21(5,6)7)19(22)23(17,9)10;;;/h11H,12H2,1-10H3;2*1H;/q-1;;;+3/p-2
InChIKeyHPASRVSJXHEGGS-UHFFFAOYSA-L
MW487.72 g/mol
LogP0.58
Rot. Bonds1

About CID 87834613

CID 87834613 (PubChem CID 87834613) has the molecular formula C22H33Cl2SiZr and a molecular weight of 487.72 g/mol.

Molecular Properties

Compound NameCID 87834613
PubChem CID87834613
Molecular FormulaC22H33Cl2SiZr
Molecular Weight487.72 g/mol
Exact Mass485.08
IUPAC Name—
SMILESCC1=C(C2(C)[C-]=C3C(C(C)(C)C)=C2[Si]3(C)C)CC(C(C)(C)C)=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C22H33Si.2ClH.Zr/c1-14-11-15(20(2,3)4)12-16(14)22(8)13-17-18(21(5,6)7)19(22)23(17,9)10;;;/h11H,12H2,1-10H3;2*1H;/q-1;;;+3/p-2
InChIKeyHPASRVSJXHEGGS-UHFFFAOYSA-L
XLogP0.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.72
LogP ≤ 50.58
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 87834613?
The IUPAC name of CID 87834613 (CID 87834613) is not available.
What is the SMILES notation for CID 87834613?
The canonical SMILES for CID 87834613 is CC1=C(C2(C)[C-]=C3C(C(C)(C)C)=C2[Si]3(C)C)CC(C(C)(C)C)=C1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 87834613?
The InChIKey is HPASRVSJXHEGGS-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H33Si.2ClH.Zr/c1-14-11-15(20(2,3)4)12-16(14)22(8)13-17-18(21(5,6)7)19(22)23(17,9)10;;;/h11H,12H2,1-10H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of CID 87834613?
CID 87834613 has a molecular weight of 487.72 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87834613 is sourced from PubChem (CID 87834613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).