CID 156655345

C29H26BIrN4O2- — CID 156655345

IUPAC—
SMILESCC(=O)/C=C(/C)O.CN1c2[c-]c(-c3cnccn3)cc3c2B(c2ccccc21)c1ccccc1N3C.[Ir]
InChIInChI=1S/C24H18BN4.C5H8O2.Ir/c1-28-20-9-5-3-7-17(20)25-18-8-4-6-10-21(18)29(2)23-14-16(13-22(28)24(23)25)19-15-26-11-12-27-19;1-4(6)3-5(2)7;/h3-13,15H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyVMKBCZAWMKZHIH-LWFKIUJUSA-N
MW665.58 g/mol
LogP3.66
Rot. Bonds2

About CID 156655345

CID 156655345 (PubChem CID 156655345) has the molecular formula C29H26BIrN4O2- and a molecular weight of 665.58 g/mol.

Molecular Properties

Compound NameCID 156655345
PubChem CID156655345
Molecular FormulaC29H26BIrN4O2-
Molecular Weight665.58 g/mol
Exact Mass666.18
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.CN1c2[c-]c(-c3cnccn3)cc3c2B(c2ccccc21)c1ccccc1N3C.[Ir]
InChIInChI=1S/C24H18BN4.C5H8O2.Ir/c1-28-20-9-5-3-7-17(20)25-18-8-4-6-10-21(18)29(2)23-14-16(13-22(28)24(23)25)19-15-26-11-12-27-19;1-4(6)3-5(2)7;/h3-13,15H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyVMKBCZAWMKZHIH-LWFKIUJUSA-N
XLogP3.66
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.58
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 156655345?
The IUPAC name of CID 156655345 (CID 156655345) is not available.
What is the SMILES notation for CID 156655345?
The canonical SMILES for CID 156655345 is CC(=O)/C=C(/C)O.CN1c2[c-]c(-c3cnccn3)cc3c2B(c2ccccc21)c1ccccc1N3C.[Ir].
What is the InChIKey of CID 156655345?
The InChIKey is VMKBCZAWMKZHIH-LWFKIUJUSA-N. The full InChI is InChI=1S/C24H18BN4.C5H8O2.Ir/c1-28-20-9-5-3-7-17(20)25-18-8-4-6-10-21(18)29(2)23-14-16(13-22(28)24(23)25)19-15-26-11-12-27-19;1-4(6)3-5(2)7;/h3-13,15H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 156655345?
CID 156655345 has a molecular weight of 665.58 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655345 is sourced from PubChem (CID 156655345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).