CID 134900025

C19H28ClIrOS-2 — CID 134900025

IUPAC—
SMILESCS(C)=O.C[C]1C(C)=C(C)C(C)=C1C.Clc1cc[c-]cc1.[CH3-].[Ir]
InChIInChI=1S/C10H15.C6H4Cl.C2H6OS.CH3.Ir/c1-6-7(2)9(4)10(5)8(6)3;7-6-4-2-1-3-5-6;1-4(2)3;;/h1-5H3;2-5H;1-2H3;1H3;/q;-1;;-1;
InChIKeyUUYFTJGIHJKOBY-UHFFFAOYSA-N
MW532.17 g/mol
LogP5.85
Rot. Bonds

About CID 134900025

CID 134900025 (PubChem CID 134900025) has the molecular formula C19H28ClIrOS-2 and a molecular weight of 532.17 g/mol.

Molecular Properties

Compound NameCID 134900025
PubChem CID134900025
Molecular FormulaC19H28ClIrOS-2
Molecular Weight532.17 g/mol
Exact Mass532.12
IUPAC Name—
SMILESCS(C)=O.C[C]1C(C)=C(C)C(C)=C1C.Clc1cc[c-]cc1.[CH3-].[Ir]
InChIInChI=1S/C10H15.C6H4Cl.C2H6OS.CH3.Ir/c1-6-7(2)9(4)10(5)8(6)3;7-6-4-2-1-3-5-6;1-4(2)3;;/h1-5H3;2-5H;1-2H3;1H3;/q;-1;;-1;
InChIKeyUUYFTJGIHJKOBY-UHFFFAOYSA-N
XLogP5.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.17
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134900025?
The IUPAC name of CID 134900025 (CID 134900025) is not available.
What is the SMILES notation for CID 134900025?
The canonical SMILES for CID 134900025 is CS(C)=O.C[C]1C(C)=C(C)C(C)=C1C.Clc1cc[c-]cc1.[CH3-].[Ir].
What is the InChIKey of CID 134900025?
The InChIKey is UUYFTJGIHJKOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15.C6H4Cl.C2H6OS.CH3.Ir/c1-6-7(2)9(4)10(5)8(6)3;7-6-4-2-1-3-5-6;1-4(2)3;;/h1-5H3;2-5H;1-2H3;1H3;/q;-1;;-1;.
What are the key properties of CID 134900025?
CID 134900025 has a molecular weight of 532.17 g/mol, XLogP of 5.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134900025 is sourced from PubChem (CID 134900025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).