CID 87846848

C35H43Cl2SiZr-3 — CID 87846848

IUPAC—
SMILESCCCc1ccc(C)c2[cH-]c(C)cc12.CCCc1ccc(C)c2[cH-]c(C)cc12.Cl.Cl.[CH2-]c1ccccc1.[Si]=[Zr]
InChIInChI=1S/2C14H17.C7H7.2ClH.Si.Zr/c2*1-4-5-12-7-6-11(3)13-8-10(2)9-14(12)13;1-7-5-3-2-4-6-7;;;;/h2*6-9H,4-5H2,1-3H3;2-6H,1H2;2*1H;;/q3*-1;;;;
InChIKeySEEMVDXMZOYUCA-UHFFFAOYSA-N
MW653.95 g/mol
LogP10.59
Rot. Bonds4

About CID 87846848

CID 87846848 (PubChem CID 87846848) has the molecular formula C35H43Cl2SiZr-3 and a molecular weight of 653.95 g/mol.

Molecular Properties

Compound NameCID 87846848
PubChem CID87846848
Molecular FormulaC35H43Cl2SiZr-3
Molecular Weight653.95 g/mol
Exact Mass651.16
IUPAC Name—
SMILESCCCc1ccc(C)c2[cH-]c(C)cc12.CCCc1ccc(C)c2[cH-]c(C)cc12.Cl.Cl.[CH2-]c1ccccc1.[Si]=[Zr]
InChIInChI=1S/2C14H17.C7H7.2ClH.Si.Zr/c2*1-4-5-12-7-6-11(3)13-8-10(2)9-14(12)13;1-7-5-3-2-4-6-7;;;;/h2*6-9H,4-5H2,1-3H3;2-6H,1H2;2*1H;;/q3*-1;;;;
InChIKeySEEMVDXMZOYUCA-UHFFFAOYSA-N
XLogP10.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.95
LogP ≤ 510.59
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 87846848?
The IUPAC name of CID 87846848 (CID 87846848) is not available.
What is the SMILES notation for CID 87846848?
The canonical SMILES for CID 87846848 is CCCc1ccc(C)c2[cH-]c(C)cc12.CCCc1ccc(C)c2[cH-]c(C)cc12.Cl.Cl.[CH2-]c1ccccc1.[Si]=[Zr].
What is the InChIKey of CID 87846848?
The InChIKey is SEEMVDXMZOYUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H17.C7H7.2ClH.Si.Zr/c2*1-4-5-12-7-6-11(3)13-8-10(2)9-14(12)13;1-7-5-3-2-4-6-7;;;;/h2*6-9H,4-5H2,1-3H3;2-6H,1H2;2*1H;;/q3*-1;;;;.
What are the key properties of CID 87846848?
CID 87846848 has a molecular weight of 653.95 g/mol, XLogP of 10.59, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87846848 is sourced from PubChem (CID 87846848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).