CID 164814758

C32H23IrN2O3- — CID 164814758

IUPAC—
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccc2oc3cccc4c3c2c1c1nc2ccccc2cc1n4-c1ccccc1
InChIInChI=1S/C27H15N2O.C5H8O2.Ir/c1-2-9-18(10-3-1)29-21-13-7-15-24-26(21)25-19(11-6-14-23(25)30-24)27-22(29)16-17-8-4-5-12-20(17)28-27;1-4(6)3-5(2)7;/h1-10,12-16H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyVKSIHQADRUJPIF-LWFKIUJUSA-N
MW675.76 g/mol
LogP8.07
Rot. Bonds2

About CID 164814758

CID 164814758 (PubChem CID 164814758) has the molecular formula C32H23IrN2O3- and a molecular weight of 675.76 g/mol.

Molecular Properties

Compound NameCID 164814758
PubChem CID164814758
Molecular FormulaC32H23IrN2O3-
Molecular Weight675.76 g/mol
Exact Mass676.13
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccc2oc3cccc4c3c2c1c1nc2ccccc2cc1n4-c1ccccc1
InChIInChI=1S/C27H15N2O.C5H8O2.Ir/c1-2-9-18(10-3-1)29-21-13-7-15-24-26(21)25-19(11-6-14-23(25)30-24)27-22(29)16-17-8-4-5-12-20(17)28-27;1-4(6)3-5(2)7;/h1-10,12-16H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyVKSIHQADRUJPIF-LWFKIUJUSA-N
XLogP8.07
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.76
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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CID 164815230
4-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-3H-carbazol-3-ide;4-hydroxypent-3-en-2-one;iridium
CID 159898463
CID 162103608
CID 162103608
CID 164814807
CID 164814807
4-hydroxypent-3-en-2-one;iridium;2-(2H-naphthalen-2-id-1-yl)quinoline
CID 169431906
CID 164814880
CID 164814880
CID 164814935
CID 164814935

Frequently Asked Questions

What is the IUPAC name of CID 164814758?
The IUPAC name of CID 164814758 (CID 164814758) is not available.
What is the SMILES notation for CID 164814758?
The canonical SMILES for CID 164814758 is CC(=O)/C=C(/C)O.[Ir].[c-]1ccc2oc3cccc4c3c2c1c1nc2ccccc2cc1n4-c1ccccc1.
What is the InChIKey of CID 164814758?
The InChIKey is VKSIHQADRUJPIF-LWFKIUJUSA-N. The full InChI is InChI=1S/C27H15N2O.C5H8O2.Ir/c1-2-9-18(10-3-1)29-21-13-7-15-24-26(21)25-19(11-6-14-23(25)30-24)27-22(29)16-17-8-4-5-12-20(17)28-27;1-4(6)3-5(2)7;/h1-10,12-16H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 164814758?
CID 164814758 has a molecular weight of 675.76 g/mol, XLogP of 8.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164814758 is sourced from PubChem (CID 164814758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).