dizinc;(1S,2R,3S)-3-benzoyl-4-methylidene-1,2-bis(4-methylphenyl)cyclopentane-1,2-diolate;diiodide

C27H24I2O3Zn2 — CID 122392135

IUPACdizinc;(1S,2R,3S)-3-benzoyl-4-methylidene-1,2-bis(4-methylphenyl)cyclopentane-1,2-diolate;diiodide
SMILESC=C1C[C@]([O-])(c2ccc(C)cc2)[C@]([O-])(c2ccc(C)cc2)[C@H]1C(=O)c1ccccc1.[I-].[I-].[Zn+2].[Zn+2]
InChIInChI=1S/C27H24O3.2HI.2Zn/c1-18-9-13-22(14-10-18)26(29)17-20(3)24(25(28)21-7-5-4-6-8-21)27(26,30)23-15-11-19(2)12-16-23;;;;/h4-16,24H,3,17H2,1-2H3;2*1H;;/q-2;;;2*+2/p-2/t24-,26+,27+;;;;/m1..../s1
InChIKeySKQVLTBBUDTMSZ-CQFZGJRBSA-L
MW781.07 g/mol
LogP-2.42
Rot. Bonds4

About dizinc;(1S,2R,3S)-3-benzoyl-4-methylidene-1,2-bis(4-methylphenyl)cyclopentane-1,2-diolate;diiodide

dizinc;(1S,2R,3S)-3-benzoyl-4-methylidene-1,2-bis(4-methylphenyl)cyclopentane-1,2-diolate;diiodide (PubChem CID 122392135) has the molecular formula C27H24I2O3Zn2 and a molecular weight of 781.07 g/mol. Its IUPAC name is dizinc;(1S,2R,3S)-3-benzoyl-4-methylidene-1,2-bis(4-methylphenyl)cyclopentane-1,2-diolate;diiodide.

Molecular Properties

Compound Namedizinc;(1S,2R,3S)-3-benzoyl-4-methylidene-1,2-bis(4-methylphenyl)cyclopentane-1,2-diolate;diiodide
PubChem CID122392135
Molecular FormulaC27H24I2O3Zn2
Molecular Weight781.07 g/mol
Exact Mass777.84
IUPAC Namedizinc;(1S,2R,3S)-3-benzoyl-4-methylidene-1,2-bis(4-methylphenyl)cyclopentane-1,2-diolate;diiodide
SMILESC=C1C[C@]([O-])(c2ccc(C)cc2)[C@]([O-])(c2ccc(C)cc2)[C@H]1C(=O)c1ccccc1.[I-].[I-].[Zn+2].[Zn+2]
InChIInChI=1S/C27H24O3.2HI.2Zn/c1-18-9-13-22(14-10-18)26(29)17-20(3)24(25(28)21-7-5-4-6-8-21)27(26,30)23-15-11-19(2)12-16-23;;;;/h4-16,24H,3,17H2,1-2H3;2*1H;;/q-2;;;2*+2/p-2/t24-,26+,27+;;;;/m1..../s1
InChIKeySKQVLTBBUDTMSZ-CQFZGJRBSA-L
XLogP-2.42
TPSA63.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500781.07
LogP ≤ 5-2.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dizinc;(1S,2R,3S)-3-benzoyl-4-methylidene-1,2-bis(4-methylphenyl)cyclopentane-1,2-diolate;diiodide?
The IUPAC name of dizinc;(1S,2R,3S)-3-benzoyl-4-methylidene-1,2-bis(4-methylphenyl)cyclopentane-1,2-diolate;diiodide (CID 122392135) is dizinc;(1S,2R,3S)-3-benzoyl-4-methylidene-1,2-bis(4-methylphenyl)cyclopentane-1,2-diolate;diiodide.
What is the SMILES notation for dizinc;(1S,2R,3S)-3-benzoyl-4-methylidene-1,2-bis(4-methylphenyl)cyclopentane-1,2-diolate;diiodide?
The canonical SMILES for dizinc;(1S,2R,3S)-3-benzoyl-4-methylidene-1,2-bis(4-methylphenyl)cyclopentane-1,2-diolate;diiodide is C=C1C[C@]([O-])(c2ccc(C)cc2)[C@]([O-])(c2ccc(C)cc2)[C@H]1C(=O)c1ccccc1.[I-].[I-].[Zn+2].[Zn+2].
What is the InChIKey of dizinc;(1S,2R,3S)-3-benzoyl-4-methylidene-1,2-bis(4-methylphenyl)cyclopentane-1,2-diolate;diiodide?
The InChIKey is SKQVLTBBUDTMSZ-CQFZGJRBSA-L. The full InChI is InChI=1S/C27H24O3.2HI.2Zn/c1-18-9-13-22(14-10-18)26(29)17-20(3)24(25(28)21-7-5-4-6-8-21)27(26,30)23-15-11-19(2)12-16-23;;;;/h4-16,24H,3,17H2,1-2H3;2*1H;;/q-2;;;2*+2/p-2/t24-,26+,27+;;;;/m1..../s1.
What are the key properties of dizinc;(1S,2R,3S)-3-benzoyl-4-methylidene-1,2-bis(4-methylphenyl)cyclopentane-1,2-diolate;diiodide?
dizinc;(1S,2R,3S)-3-benzoyl-4-methylidene-1,2-bis(4-methylphenyl)cyclopentane-1,2-diolate;diiodide has a molecular weight of 781.07 g/mol, XLogP of -2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;(1S,2R,3S)-3-benzoyl-4-methylidene-1,2-bis(4-methylphenyl)cyclopentane-1,2-diolate;diiodide is sourced from PubChem (CID 122392135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).