CID 134900143

C19H30IrNOS-2 — CID 134900143

IUPAC—
SMILESCS(C)=O.C[C]1C(C)=C(C)C(C)=C1C.Nc1c[c-]ccc1.[CH3-].[Ir]
InChIInChI=1S/C10H15.C6H6N.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;1-2,4-5H,7H2;1-2H3;1H3;/q;-1;;-1;
InChIKeyDZLPEGYNGXOMCJ-UHFFFAOYSA-N
MW512.74 g/mol
LogP4.78
Rot. Bonds

About CID 134900143

CID 134900143 (PubChem CID 134900143) has the molecular formula C19H30IrNOS-2 and a molecular weight of 512.74 g/mol.

Molecular Properties

Compound NameCID 134900143
PubChem CID134900143
Molecular FormulaC19H30IrNOS-2
Molecular Weight512.74 g/mol
Exact Mass513.17
IUPAC Name—
SMILESCS(C)=O.C[C]1C(C)=C(C)C(C)=C1C.Nc1c[c-]ccc1.[CH3-].[Ir]
InChIInChI=1S/C10H15.C6H6N.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;1-2,4-5H,7H2;1-2H3;1H3;/q;-1;;-1;
InChIKeyDZLPEGYNGXOMCJ-UHFFFAOYSA-N
XLogP4.78
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.74
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134900143?
The IUPAC name of CID 134900143 (CID 134900143) is not available.
What is the SMILES notation for CID 134900143?
The canonical SMILES for CID 134900143 is CS(C)=O.C[C]1C(C)=C(C)C(C)=C1C.Nc1c[c-]ccc1.[CH3-].[Ir].
What is the InChIKey of CID 134900143?
The InChIKey is DZLPEGYNGXOMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15.C6H6N.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;1-2,4-5H,7H2;1-2H3;1H3;/q;-1;;-1;.
What are the key properties of CID 134900143?
CID 134900143 has a molecular weight of 512.74 g/mol, XLogP of 4.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134900143 is sourced from PubChem (CID 134900143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).