CID 156655661

C27H20IrN3O2Se2- — CID 156655661

IUPAC—
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1c(-c2cnccn2)cc2c3c1[Se]c1ccccc1N3c1ccccc1[Se]2
InChIInChI=1S/C22H12N3Se2.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-;
InChIKeyPGIVASPHZSVSQT-LWFKIUJUSA-N
MW768.61 g/mol
LogP2.39
Rot. Bonds2

About CID 156655661

CID 156655661 (PubChem CID 156655661) has the molecular formula C27H20IrN3O2Se2- and a molecular weight of 768.61 g/mol.

Molecular Properties

Compound NameCID 156655661
PubChem CID156655661
Molecular FormulaC27H20IrN3O2Se2-
Molecular Weight768.61 g/mol
Exact Mass770.95
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1c(-c2cnccn2)cc2c3c1[Se]c1ccccc1N3c1ccccc1[Se]2
InChIInChI=1S/C22H12N3Se2.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-;
InChIKeyPGIVASPHZSVSQT-LWFKIUJUSA-N
XLogP2.39
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500768.61
LogP ≤ 52.39
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 156655661?
The IUPAC name of CID 156655661 (CID 156655661) is not available.
What is the SMILES notation for CID 156655661?
The canonical SMILES for CID 156655661 is CC(=O)/C=C(/C)O.[Ir].[c-]1c(-c2cnccn2)cc2c3c1[Se]c1ccccc1N3c1ccccc1[Se]2.
What is the InChIKey of CID 156655661?
The InChIKey is PGIVASPHZSVSQT-LWFKIUJUSA-N. The full InChI is InChI=1S/C22H12N3Se2.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 156655661?
CID 156655661 has a molecular weight of 768.61 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655661 is sourced from PubChem (CID 156655661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).