CID 159007787

C81H64Ir4N15O7OsPdRh-6 — CID 159007787

IUPAC—
SMILESC/N=C/c1ccccc1O.Cc1c[c-]c(-c2ccccn2)o1.Cc1c[c-]c(-c2ccccn2)o1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Os+].[Pd].[Rh].[c-]1cccn1-c1ccccn1.[c-]1cccn1-c1nccn1-c1ccccc1.[c-]1ccoc1-c1ccccn1.[c-]1ccoc1-c1ccccn1.[c-]1nncn1-c1ccccn1
InChIInChI=1S/C13H10N3.2C10H8NO.C9H7N2.2C9H6NO.C8H9NO.C7H5N4.C6H5NO2.4Ir.Os.Pd.Rh/c1-2-6-12(7-3-1)16-11-8-14-13(16)15-9-4-5-10-15;2*1-8-5-6-10(12-8)9-4-2-3-7-11-9;1-2-6-10-9(5-1)11-7-3-4-8-11;2*1-2-6-10-8(4-1)9-5-3-7-11-9;1-9-6-7-4-2-3-5-8(7)10;1-2-4-8-7(3-1)11-5-9-10-6-11;8-6(9)5-3-1-2-4-7-5;;;;;;;/h1-9,11H;2*2-5,7H,1H3;1-7H;2*1-4,6-7H;2-6,10H,1H3;1-5H;1-4H,(H,8,9);;;;;;;/q6*-1;;-1;;;;;;+1;;/b;;;;;;9-6+;;;;;;;;;
InChIKeyGBCJPIJSXSTJFZ-QAWRMCLASA-N
MW2527.92 g/mol
LogP15.99
Rot. Bonds10

About CID 159007787

CID 159007787 (PubChem CID 159007787) has the molecular formula C81H64Ir4N15O7OsPdRh-6 and a molecular weight of 2527.92 g/mol.

Molecular Properties

Compound NameCID 159007787
PubChem CID159007787
Molecular FormulaC81H64Ir4N15O7OsPdRh-6
Molecular Weight2527.92 g/mol
Exact Mass2531.14
IUPAC Name—
SMILESC/N=C/c1ccccc1O.Cc1c[c-]c(-c2ccccn2)o1.Cc1c[c-]c(-c2ccccn2)o1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Os+].[Pd].[Rh].[c-]1cccn1-c1ccccn1.[c-]1cccn1-c1nccn1-c1ccccc1.[c-]1ccoc1-c1ccccn1.[c-]1ccoc1-c1ccccn1.[c-]1nncn1-c1ccccn1
InChIInChI=1S/C13H10N3.2C10H8NO.C9H7N2.2C9H6NO.C8H9NO.C7H5N4.C6H5NO2.4Ir.Os.Pd.Rh/c1-2-6-12(7-3-1)16-11-8-14-13(16)15-9-4-5-10-15;2*1-8-5-6-10(12-8)9-4-2-3-7-11-9;1-2-6-10-9(5-1)11-7-3-4-8-11;2*1-2-6-10-8(4-1)9-5-3-7-11-9;1-9-6-7-4-2-3-5-8(7)10;1-2-4-8-7(3-1)11-5-9-10-6-11;8-6(9)5-3-1-2-4-7-5;;;;;;;/h1-9,11H;2*2-5,7H,1H3;1-7H;2*1-4,6-7H;2-6,10H,1H3;1-5H;1-4H,(H,8,9);;;;;;;/q6*-1;;-1;;;;;;+1;;/b;;;;;;9-6+;;;;;;;;;
InChIKeyGBCJPIJSXSTJFZ-QAWRMCLASA-N
XLogP15.99
TPSA271.07 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002527.92
LogP ≤ 515.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159007787?
The IUPAC name of CID 159007787 (CID 159007787) is not available.
What is the SMILES notation for CID 159007787?
The canonical SMILES for CID 159007787 is C/N=C/c1ccccc1O.Cc1c[c-]c(-c2ccccn2)o1.Cc1c[c-]c(-c2ccccn2)o1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Os+].[Pd].[Rh].[c-]1cccn1-c1ccccn1.[c-]1cccn1-c1nccn1-c1ccccc1.[c-]1ccoc1-c1ccccn1.[c-]1ccoc1-c1ccccn1.[c-]1nncn1-c1ccccn1.
What is the InChIKey of CID 159007787?
The InChIKey is GBCJPIJSXSTJFZ-QAWRMCLASA-N. The full InChI is InChI=1S/C13H10N3.2C10H8NO.C9H7N2.2C9H6NO.C8H9NO.C7H5N4.C6H5NO2.4Ir.Os.Pd.Rh/c1-2-6-12(7-3-1)16-11-8-14-13(16)15-9-4-5-10-15;2*1-8-5-6-10(12-8)9-4-2-3-7-11-9;1-2-6-10-9(5-1)11-7-3-4-8-11;2*1-2-6-10-8(4-1)9-5-3-7-11-9;1-9-6-7-4-2-3-5-8(7)10;1-2-4-8-7(3-1)11-5-9-10-6-11;8-6(9)5-3-1-2-4-7-5;;;;;;;/h1-9,11H;2*2-5,7H,1H3;1-7H;2*1-4,6-7H;2-6,10H,1H3;1-5H;1-4H,(H,8,9);;;;;;;/q6*-1;;-1;;;;;;+1;;/b;;;;;;9-6+;;;;;;;;;.
What are the key properties of CID 159007787?
CID 159007787 has a molecular weight of 2527.92 g/mol, XLogP of 15.99, 10 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159007787 is sourced from PubChem (CID 159007787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).