CID 156655335

C27H20IrN2O2PSe2- — CID 156655335

IUPAC—
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1c(-c2cnccn2)cc2c3c1[Se]c1ccccc1P3c1ccccc1[Se]2
InChIInChI=1S/C22H12N2PSe2.C5H8O2.Ir/c1-3-7-18-16(5-1)25-17-6-2-4-8-19(17)27-21-12-14(11-20(26-18)22(21)25)15-13-23-9-10-24-15;1-4(6)3-5(2)7;/h1-11,13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyNGQQXMTZJQVRQA-LWFKIUJUSA-N
MW785.58 g/mol
LogP0.67
Rot. Bonds2

About CID 156655335

CID 156655335 (PubChem CID 156655335) has the molecular formula C27H20IrN2O2PSe2- and a molecular weight of 785.58 g/mol.

Molecular Properties

Compound NameCID 156655335
PubChem CID156655335
Molecular FormulaC27H20IrN2O2PSe2-
Molecular Weight785.58 g/mol
Exact Mass787.92
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1c(-c2cnccn2)cc2c3c1[Se]c1ccccc1P3c1ccccc1[Se]2
InChIInChI=1S/C22H12N2PSe2.C5H8O2.Ir/c1-3-7-18-16(5-1)25-17-6-2-4-8-19(17)27-21-12-14(11-20(26-18)22(21)25)15-13-23-9-10-24-15;1-4(6)3-5(2)7;/h1-11,13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyNGQQXMTZJQVRQA-LWFKIUJUSA-N
XLogP0.67
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500785.58
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 156655335?
The IUPAC name of CID 156655335 (CID 156655335) is not available.
What is the SMILES notation for CID 156655335?
The canonical SMILES for CID 156655335 is CC(=O)/C=C(/C)O.[Ir].[c-]1c(-c2cnccn2)cc2c3c1[Se]c1ccccc1P3c1ccccc1[Se]2.
What is the InChIKey of CID 156655335?
The InChIKey is NGQQXMTZJQVRQA-LWFKIUJUSA-N. The full InChI is InChI=1S/C22H12N2PSe2.C5H8O2.Ir/c1-3-7-18-16(5-1)25-17-6-2-4-8-19(17)27-21-12-14(11-20(26-18)22(21)25)15-13-23-9-10-24-15;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 156655335?
CID 156655335 has a molecular weight of 785.58 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655335 is sourced from PubChem (CID 156655335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).