CID 156655343

C30H21BIrNO4- — CID 156655343

IUPAC—
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1c2c3c(c4ccc5cccnc5c14)Oc1ccccc1B3c1ccccc1O2
InChIInChI=1S/C25H13BNO2.C5H8O2.Ir/c1-3-9-20-18(7-1)26-19-8-2-4-10-21(19)29-25-16-12-11-15-6-5-13-27-24(15)17(16)14-22(28-20)23(25)26;1-4(6)3-5(2)7;/h1-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyXOTDRVFCDHPARW-LWFKIUJUSA-N
MW662.53 g/mol
LogP4.95
Rot. Bonds1

About CID 156655343

CID 156655343 (PubChem CID 156655343) has the molecular formula C30H21BIrNO4- and a molecular weight of 662.53 g/mol.

Molecular Properties

Compound NameCID 156655343
PubChem CID156655343
Molecular FormulaC30H21BIrNO4-
Molecular Weight662.53 g/mol
Exact Mass663.12
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1c2c3c(c4ccc5cccnc5c14)Oc1ccccc1B3c1ccccc1O2
InChIInChI=1S/C25H13BNO2.C5H8O2.Ir/c1-3-9-20-18(7-1)26-19-8-2-4-10-21(19)29-25-16-12-11-15-6-5-13-27-24(15)17(16)14-22(28-20)23(25)26;1-4(6)3-5(2)7;/h1-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyXOTDRVFCDHPARW-LWFKIUJUSA-N
XLogP4.95
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.53
LogP ≤ 54.95
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 156655343?
The IUPAC name of CID 156655343 (CID 156655343) is not available.
What is the SMILES notation for CID 156655343?
The canonical SMILES for CID 156655343 is CC(=O)/C=C(/C)O.[Ir].[c-]1c2c3c(c4ccc5cccnc5c14)Oc1ccccc1B3c1ccccc1O2.
What is the InChIKey of CID 156655343?
The InChIKey is XOTDRVFCDHPARW-LWFKIUJUSA-N. The full InChI is InChI=1S/C25H13BNO2.C5H8O2.Ir/c1-3-9-20-18(7-1)26-19-8-2-4-10-21(19)29-25-16-12-11-15-6-5-13-27-24(15)17(16)14-22(28-20)23(25)26;1-4(6)3-5(2)7;/h1-13H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 156655343?
CID 156655343 has a molecular weight of 662.53 g/mol, XLogP of 4.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655343 is sourced from PubChem (CID 156655343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).