CID 164749124

C32H35IrN2O2- — CID 164749124

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C1([2H])c2cc3ncccc3nc2-c2[c-]ccc3cccc1c23.[Ir]
InChIInChI=1S/C19H11N2.C13H24O2.Ir/c1-4-12-5-2-7-15-18(12)13(6-1)10-14-11-17-16(21-19(14)15)8-3-9-20-17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-6,8-9,11H,10H2;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i10D2;;
InChIKeyUJVVECBXSWHQNV-WEQMOGOVSA-N
MW673.87 g/mol
LogP8.02
Rot. Bonds7

About CID 164749124

CID 164749124 (PubChem CID 164749124) has the molecular formula C32H35IrN2O2- and a molecular weight of 673.87 g/mol.

Molecular Properties

Compound NameCID 164749124
PubChem CID164749124
Molecular FormulaC32H35IrN2O2-
Molecular Weight673.87 g/mol
Exact Mass674.25
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C1([2H])c2cc3ncccc3nc2-c2[c-]ccc3cccc1c23.[Ir]
InChIInChI=1S/C19H11N2.C13H24O2.Ir/c1-4-12-5-2-7-15-18(12)13(6-1)10-14-11-17-16(21-19(14)15)8-3-9-20-17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-6,8-9,11H,10H2;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i10D2;;
InChIKeyUJVVECBXSWHQNV-WEQMOGOVSA-N
XLogP8.02
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.87
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 164748968
CID 164748968
CID 164748584
CID 164748584
CID 164748292
CID 164748292
CID 164748457
CID 164748457
CID 166053857
CID 166053857
CID 164814287
CID 164814287
CID 164748808
CID 164748808
CID 164814807
CID 164814807
CID 164749115
CID 164749115
CID 164749181
CID 164749181
CID 164748804
CID 164748804
CID 164815323
CID 164815323

Frequently Asked Questions

What is the IUPAC name of CID 164749124?
The IUPAC name of CID 164749124 (CID 164749124) is not available.
What is the SMILES notation for CID 164749124?
The canonical SMILES for CID 164749124 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C1([2H])c2cc3ncccc3nc2-c2[c-]ccc3cccc1c23.[Ir].
What is the InChIKey of CID 164749124?
The InChIKey is UJVVECBXSWHQNV-WEQMOGOVSA-N. The full InChI is InChI=1S/C19H11N2.C13H24O2.Ir/c1-4-12-5-2-7-15-18(12)13(6-1)10-14-11-17-16(21-19(14)15)8-3-9-20-17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-6,8-9,11H,10H2;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i10D2;;.
What are the key properties of CID 164749124?
CID 164749124 has a molecular weight of 673.87 g/mol, XLogP of 8.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164749124 is sourced from PubChem (CID 164749124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).