CID 6711846

C27H24O2Tl+2 — CID 6711846

IUPAC—
SMILES[H]/[O+]=C(/C/C(=[O+]/[H])c1ccccc1)c1ccccc1.c1ccc([Tl]c2ccccc2)cc1
InChIInChI=1S/C15H12O2.2C6H5.Tl/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-2-4-6-5-3-1;/h1-10H,11H2;2*1-5H;/p+2
InChIKeyQERMPOQXBMMBET-UHFFFAOYSA-P
MW584.87 g/mol
LogP3.90
Rot. Bonds6

About CID 6711846

CID 6711846 (PubChem CID 6711846) has the molecular formula C27H24O2Tl+2 and a molecular weight of 584.87 g/mol.

Molecular Properties

Compound NameCID 6711846
PubChem CID6711846
Molecular FormulaC27H24O2Tl+2
Molecular Weight584.87 g/mol
Exact Mass585.15
IUPAC Name—
SMILES[H]/[O+]=C(/C/C(=[O+]/[H])c1ccccc1)c1ccccc1.c1ccc([Tl]c2ccccc2)cc1
InChIInChI=1S/C15H12O2.2C6H5.Tl/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-2-4-6-5-3-1;/h1-10H,11H2;2*1-5H;/p+2
InChIKeyQERMPOQXBMMBET-UHFFFAOYSA-P
XLogP3.90
TPSA42.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.87
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

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Diphenylthallanyl--water (1/1)
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dichlorotin;[3-[2-[(4-oxoniumylidene-4-phenylbutan-2-ylidene)amino]ethylimino]-1-phenylbutylidene]oxidanium
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[cyano(phenyl)methylidene]oxidanium
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bis(1,3-diphenylpropane-1,3-dione);zinc
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hafnium;tris([(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium)
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Frequently Asked Questions

What is the IUPAC name of CID 6711846?
The IUPAC name of CID 6711846 (CID 6711846) is not available.
What is the SMILES notation for CID 6711846?
The canonical SMILES for CID 6711846 is [H]/[O+]=C(/C/C(=[O+]/[H])c1ccccc1)c1ccccc1.c1ccc([Tl]c2ccccc2)cc1.
What is the InChIKey of CID 6711846?
The InChIKey is QERMPOQXBMMBET-UHFFFAOYSA-P. The full InChI is InChI=1S/C15H12O2.2C6H5.Tl/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-2-4-6-5-3-1;/h1-10H,11H2;2*1-5H;/p+2.
What are the key properties of CID 6711846?
CID 6711846 has a molecular weight of 584.87 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6711846 is sourced from PubChem (CID 6711846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).