CID 59359459

C33H24IrN5O2S- — CID 59359459

IUPAC—
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1csc2c3c(ncn3-c3cccc(-n4c5ccccc5c5ccccc54)c3)c3ccnn3c12
InChIInChI=1S/C28H16N5S.C5H8O2.Ir/c1-3-10-22-20(8-1)21-9-2-4-11-23(21)32(22)19-7-5-6-18(16-19)31-17-29-26-24-12-14-30-33(24)25-13-15-34-28(25)27(26)31;1-4(6)3-5(2)7;/h1-12,14-17H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyORDFFOAPPBYQGZ-LWFKIUJUSA-N
MW746.87 g/mol
LogP7.82
Rot. Bonds3

About CID 59359459

CID 59359459 (PubChem CID 59359459) has the molecular formula C33H24IrN5O2S- and a molecular weight of 746.87 g/mol.

Molecular Properties

Compound NameCID 59359459
PubChem CID59359459
Molecular FormulaC33H24IrN5O2S-
Molecular Weight746.87 g/mol
Exact Mass747.13
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1csc2c3c(ncn3-c3cccc(-n4c5ccccc5c5ccccc54)c3)c3ccnn3c12
InChIInChI=1S/C28H16N5S.C5H8O2.Ir/c1-3-10-22-20(8-1)21-9-2-4-11-23(21)32(22)19-7-5-6-18(16-19)31-17-29-26-24-12-14-30-33(24)25-13-15-34-28(25)27(26)31;1-4(6)3-5(2)7;/h1-12,14-17H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyORDFFOAPPBYQGZ-LWFKIUJUSA-N
XLogP7.82
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.87
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of CID 59359459?
The IUPAC name of CID 59359459 (CID 59359459) is not available.
What is the SMILES notation for CID 59359459?
The canonical SMILES for CID 59359459 is CC(=O)/C=C(/C)O.[Ir].[c-]1csc2c3c(ncn3-c3cccc(-n4c5ccccc5c5ccccc54)c3)c3ccnn3c12.
What is the InChIKey of CID 59359459?
The InChIKey is ORDFFOAPPBYQGZ-LWFKIUJUSA-N. The full InChI is InChI=1S/C28H16N5S.C5H8O2.Ir/c1-3-10-22-20(8-1)21-9-2-4-11-23(21)32(22)19-7-5-6-18(16-19)31-17-29-26-24-12-14-30-33(24)25-13-15-34-28(25)27(26)31;1-4(6)3-5(2)7;/h1-12,14-17H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 59359459?
CID 59359459 has a molecular weight of 746.87 g/mol, XLogP of 7.82, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59359459 is sourced from PubChem (CID 59359459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).