CID 158771598

C66H77Ir4N14OPt-5 — CID 158771598

IUPAC—
SMILESCC(C)(C)c1c[c-]n(-c2ccccn2)n1.CC(C)C(C)c1ccnc(-n2[c-]c3ccccc3n2)c1.CCC(C)c1ccnc(C2=[C-]C(C)(C)C(C)(C)O2)c1.CCC(C)c1n[c-]n(-c2ccccn2)n1.Cc1c[c-]n(-c2ccccn2)n1.[Ir].[Ir].[Ir].[Ir].[Pt]
InChIInChI=1S/C17H18N3.C17H24NO.C12H14N3.C11H13N4.C9H8N3.4Ir.Pt/c1-12(2)13(3)14-8-9-18-17(10-14)20-11-15-6-4-5-7-16(15)19-20;1-7-12(2)13-8-9-18-14(10-13)15-11-16(3,4)17(5,6)19-15;1-12(2,3)10-7-9-15(14-10)11-6-4-5-8-13-11;1-3-9(2)11-13-8-15(14-11)10-6-4-5-7-12-10;1-8-5-7-12(11-8)9-4-2-3-6-10-9;;;;;/h4-10,12-13H,1-3H3;8-10,12H,7H2,1-6H3;4-8H,1-3H3;4-7,9H,3H2,1-2H3;2-6H,1H3;;;;;/q5*-1;;;;;
InChIKeyRKUFPAZANJVOJK-UHFFFAOYSA-N
MW2046.38 g/mol
LogP14.26
Rot. Bonds11

About CID 158771598

CID 158771598 (PubChem CID 158771598) has the molecular formula C66H77Ir4N14OPt-5 and a molecular weight of 2046.38 g/mol.

Molecular Properties

Compound NameCID 158771598
PubChem CID158771598
Molecular FormulaC66H77Ir4N14OPt-5
Molecular Weight2046.38 g/mol
Exact Mass2048.46
IUPAC Name—
SMILESCC(C)(C)c1c[c-]n(-c2ccccn2)n1.CC(C)C(C)c1ccnc(-n2[c-]c3ccccc3n2)c1.CCC(C)c1ccnc(C2=[C-]C(C)(C)C(C)(C)O2)c1.CCC(C)c1n[c-]n(-c2ccccn2)n1.Cc1c[c-]n(-c2ccccn2)n1.[Ir].[Ir].[Ir].[Ir].[Pt]
InChIInChI=1S/C17H18N3.C17H24NO.C12H14N3.C11H13N4.C9H8N3.4Ir.Pt/c1-12(2)13(3)14-8-9-18-17(10-14)20-11-15-6-4-5-7-16(15)19-20;1-7-12(2)13-8-9-18-14(10-13)15-11-16(3,4)17(5,6)19-15;1-12(2,3)10-7-9-15(14-10)11-6-4-5-8-13-11;1-3-9(2)11-13-8-15(14-11)10-6-4-5-7-12-10;1-8-5-7-12(11-8)9-4-2-3-6-10-9;;;;;/h4-10,12-13H,1-3H3;8-10,12H,7H2,1-6H3;4-8H,1-3H3;4-7,9H,3H2,1-2H3;2-6H,1H3;;;;;/q5*-1;;;;;
InChIKeyRKUFPAZANJVOJK-UHFFFAOYSA-N
XLogP14.26
TPSA157.85 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002046.38
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

CID 159063206
CID 159063206

Frequently Asked Questions

What is the IUPAC name of CID 158771598?
The IUPAC name of CID 158771598 (CID 158771598) is not available.
What is the SMILES notation for CID 158771598?
The canonical SMILES for CID 158771598 is CC(C)(C)c1c[c-]n(-c2ccccn2)n1.CC(C)C(C)c1ccnc(-n2[c-]c3ccccc3n2)c1.CCC(C)c1ccnc(C2=[C-]C(C)(C)C(C)(C)O2)c1.CCC(C)c1n[c-]n(-c2ccccn2)n1.Cc1c[c-]n(-c2ccccn2)n1.[Ir].[Ir].[Ir].[Ir].[Pt].
What is the InChIKey of CID 158771598?
The InChIKey is RKUFPAZANJVOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N3.C17H24NO.C12H14N3.C11H13N4.C9H8N3.4Ir.Pt/c1-12(2)13(3)14-8-9-18-17(10-14)20-11-15-6-4-5-7-16(15)19-20;1-7-12(2)13-8-9-18-14(10-13)15-11-16(3,4)17(5,6)19-15;1-12(2,3)10-7-9-15(14-10)11-6-4-5-8-13-11;1-3-9(2)11-13-8-15(14-11)10-6-4-5-7-12-10;1-8-5-7-12(11-8)9-4-2-3-6-10-9;;;;;/h4-10,12-13H,1-3H3;8-10,12H,7H2,1-6H3;4-8H,1-3H3;4-7,9H,3H2,1-2H3;2-6H,1H3;;;;;/q5*-1;;;;;.
What are the key properties of CID 158771598?
CID 158771598 has a molecular weight of 2046.38 g/mol, XLogP of 14.26, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158771598 is sourced from PubChem (CID 158771598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).