CID 156655227

C27H20BIrN2O2S2- — CID 156655227

IUPAC—
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1c(-c2cnccn2)cc2c3c1Sc1ccccc1B3c1ccccc1S2
InChIInChI=1S/C22H12BN2S2.C5H8O2.Ir/c1-3-7-18-15(5-1)23-16-6-2-4-8-19(16)27-21-12-14(11-20(26-18)22(21)23)17-13-24-9-10-25-17;1-4(6)3-5(2)7;/h1-11,13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyPKPGRWNRQSNPQI-LWFKIUJUSA-N
MW671.63 g/mol
LogP4.42
Rot. Bonds2

About CID 156655227

CID 156655227 (PubChem CID 156655227) has the molecular formula C27H20BIrN2O2S2- and a molecular weight of 671.63 g/mol.

Molecular Properties

Compound NameCID 156655227
PubChem CID156655227
Molecular FormulaC27H20BIrN2O2S2-
Molecular Weight671.63 g/mol
Exact Mass672.07
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1c(-c2cnccn2)cc2c3c1Sc1ccccc1B3c1ccccc1S2
InChIInChI=1S/C22H12BN2S2.C5H8O2.Ir/c1-3-7-18-15(5-1)23-16-6-2-4-8-19(16)27-21-12-14(11-20(26-18)22(21)23)17-13-24-9-10-25-17;1-4(6)3-5(2)7;/h1-11,13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyPKPGRWNRQSNPQI-LWFKIUJUSA-N
XLogP4.42
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.63
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 156655227?
The IUPAC name of CID 156655227 (CID 156655227) is not available.
What is the SMILES notation for CID 156655227?
The canonical SMILES for CID 156655227 is CC(=O)/C=C(/C)O.[Ir].[c-]1c(-c2cnccn2)cc2c3c1Sc1ccccc1B3c1ccccc1S2.
What is the InChIKey of CID 156655227?
The InChIKey is PKPGRWNRQSNPQI-LWFKIUJUSA-N. The full InChI is InChI=1S/C22H12BN2S2.C5H8O2.Ir/c1-3-7-18-15(5-1)23-16-6-2-4-8-19(16)27-21-12-14(11-20(26-18)22(21)23)17-13-24-9-10-25-17;1-4(6)3-5(2)7;/h1-11,13H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 156655227?
CID 156655227 has a molecular weight of 671.63 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655227 is sourced from PubChem (CID 156655227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).