CID 87401986

C26H34Cl2SiTi-4 — CID 87401986

IUPAC—
SMILESCc1cc(C)c2cc(C)[cH-]c2c1.Cc1cc(C)c2cc(C)[cH-]c2c1.Cl.Cl.[CH3-].[CH3-].[Si]=[Ti]
InChIInChI=1S/2C12H13.2CH3.2ClH.Si.Ti/c2*1-8-4-10(3)12-7-9(2)6-11(12)5-8;;;;;;/h2*4-7H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyIXCARHUEOQVGMZ-UHFFFAOYSA-N
MW493.42 g/mol
LogP8.33
Rot. Bonds

About CID 87401986

CID 87401986 (PubChem CID 87401986) has the molecular formula C26H34Cl2SiTi-4 and a molecular weight of 493.42 g/mol.

Molecular Properties

Compound NameCID 87401986
PubChem CID87401986
Molecular FormulaC26H34Cl2SiTi-4
Molecular Weight493.42 g/mol
Exact Mass492.13
IUPAC Name—
SMILESCc1cc(C)c2cc(C)[cH-]c2c1.Cc1cc(C)c2cc(C)[cH-]c2c1.Cl.Cl.[CH3-].[CH3-].[Si]=[Ti]
InChIInChI=1S/2C12H13.2CH3.2ClH.Si.Ti/c2*1-8-4-10(3)12-7-9(2)6-11(12)5-8;;;;;;/h2*4-7H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyIXCARHUEOQVGMZ-UHFFFAOYSA-N
XLogP8.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.42
LogP ≤ 58.33
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 87401986?
The IUPAC name of CID 87401986 (CID 87401986) is not available.
What is the SMILES notation for CID 87401986?
The canonical SMILES for CID 87401986 is Cc1cc(C)c2cc(C)[cH-]c2c1.Cc1cc(C)c2cc(C)[cH-]c2c1.Cl.Cl.[CH3-].[CH3-].[Si]=[Ti].
What is the InChIKey of CID 87401986?
The InChIKey is IXCARHUEOQVGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H13.2CH3.2ClH.Si.Ti/c2*1-8-4-10(3)12-7-9(2)6-11(12)5-8;;;;;;/h2*4-7H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87401986?
CID 87401986 has a molecular weight of 493.42 g/mol, XLogP of 8.33, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87401986 is sourced from PubChem (CID 87401986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).