CID 156655445

C27H20IrN2O2PSSe2- — CID 156655445

IUPAC—
SMILESCC(=O)/C=C(/C)O.S=P12c3ccccc3[Se]c3[c-]c(-c4cnccn4)cc(c31)[Se]c1ccccc12.[Ir]
InChIInChI=1S/C22H12N2PSSe2.C5H8O2.Ir/c26-25-16-5-1-3-7-18(16)27-20-11-14(15-13-23-9-10-24-15)12-21(22(20)25)28-19-8-4-2-6-17(19)25;1-4(6)3-5(2)7;/h1-11,13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyLQBBGDHGCOAHFE-LWFKIUJUSA-N
MW817.65 g/mol
LogP0.67
Rot. Bonds2

About CID 156655445

CID 156655445 (PubChem CID 156655445) has the molecular formula C27H20IrN2O2PSSe2- and a molecular weight of 817.65 g/mol.

Molecular Properties

Compound NameCID 156655445
PubChem CID156655445
Molecular FormulaC27H20IrN2O2PSSe2-
Molecular Weight817.65 g/mol
Exact Mass819.89
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.S=P12c3ccccc3[Se]c3[c-]c(-c4cnccn4)cc(c31)[Se]c1ccccc12.[Ir]
InChIInChI=1S/C22H12N2PSSe2.C5H8O2.Ir/c26-25-16-5-1-3-7-18(16)27-20-11-14(15-13-23-9-10-24-15)12-21(22(20)25)28-19-8-4-2-6-17(19)25;1-4(6)3-5(2)7;/h1-11,13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyLQBBGDHGCOAHFE-LWFKIUJUSA-N
XLogP0.67
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500817.65
LogP ≤ 50.67
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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 156655445?
The IUPAC name of CID 156655445 (CID 156655445) is not available.
What is the SMILES notation for CID 156655445?
The canonical SMILES for CID 156655445 is CC(=O)/C=C(/C)O.S=P12c3ccccc3[Se]c3[c-]c(-c4cnccn4)cc(c31)[Se]c1ccccc12.[Ir].
What is the InChIKey of CID 156655445?
The InChIKey is LQBBGDHGCOAHFE-LWFKIUJUSA-N. The full InChI is InChI=1S/C22H12N2PSSe2.C5H8O2.Ir/c26-25-16-5-1-3-7-18(16)27-20-11-14(15-13-23-9-10-24-15)12-21(22(20)25)28-19-8-4-2-6-17(19)25;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 156655445?
CID 156655445 has a molecular weight of 817.65 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655445 is sourced from PubChem (CID 156655445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).