CID 159169908

C112H84F10Ir7N8O5-8 — CID 159169908

IUPAC—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.OCc1ccnc(-c2[c-]cc(F)cc2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C19H18N.C16H8F2N.C12H9FNO.2C11H6F2N.3C11H7FN.2C5H8O2.7Ir/c1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;13-11-3-1-10(2-4-11)12-7-9(8-15)5-6-14-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;2*1-4(6)3-5(2)7;;;;;;;/h4-8,10-13H,1-3H3;1-4,6-9H;1,3-7,15H,8H2;2*1-4,6-7H;3*1-4,6-8H;2*3,6H,1-2H3;;;;;;;/q8*-1;;;;;;;;;
InChIKeyNYXXMGUGLWPPLB-UHFFFAOYSA-N
MW3157.45 g/mol
LogP27.11
Rot. Bonds10

About CID 159169908

CID 159169908 (PubChem CID 159169908) has the molecular formula C112H84F10Ir7N8O5-8 and a molecular weight of 3157.45 g/mol.

Molecular Properties

Compound NameCID 159169908
PubChem CID159169908
Molecular FormulaC112H84F10Ir7N8O5-8
Molecular Weight3157.45 g/mol
Exact Mass3161.39
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.OCc1ccnc(-c2[c-]cc(F)cc2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C19H18N.C16H8F2N.C12H9FNO.2C11H6F2N.3C11H7FN.2C5H8O2.7Ir/c1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;13-11-3-1-10(2-4-11)12-7-9(8-15)5-6-14-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;2*1-4(6)3-5(2)7;;;;;;;/h4-8,10-13H,1-3H3;1-4,6-9H;1,3-7,15H,8H2;2*1-4,6-7H;3*1-4,6-8H;2*3,6H,1-2H3;;;;;;;/q8*-1;;;;;;;;;
InChIKeyNYXXMGUGLWPPLB-UHFFFAOYSA-N
XLogP27.11
TPSA197.95 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003157.45
LogP ≤ 527.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 159169908?
The IUPAC name of CID 159169908 (CID 159169908) is not available.
What is the SMILES notation for CID 159169908?
The canonical SMILES for CID 159169908 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.OCc1ccnc(-c2[c-]cc(F)cc2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 159169908?
The InChIKey is NYXXMGUGLWPPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N.C16H8F2N.C12H9FNO.2C11H6F2N.3C11H7FN.2C5H8O2.7Ir/c1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;13-11-3-1-10(2-4-11)12-7-9(8-15)5-6-14-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;2*1-4(6)3-5(2)7;;;;;;;/h4-8,10-13H,1-3H3;1-4,6-9H;1,3-7,15H,8H2;2*1-4,6-7H;3*1-4,6-8H;2*3,6H,1-2H3;;;;;;;/q8*-1;;;;;;;;;.
What are the key properties of CID 159169908?
CID 159169908 has a molecular weight of 3157.45 g/mol, XLogP of 27.11, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159169908 is sourced from PubChem (CID 159169908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).