CID 159421695

C128H84F16Ir5N27O6-7 — CID 159421695

IUPAC—
SMILESCc1c(C)n(C)c2cc(C(=O)O)ncc12.Cc1c(C)n(C)c2ccnc(C(=O)O)c12.Cc1cn2c3ccccc3c3nc(F)c[c-]c3c2n1.Cc1cn2c3ccccc3c3ncc[c-]c3c2n1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cn2c3ccccc3c3ncc[c-]c3c2n1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/3C15H7F3N3.C15H9FN3.C15H10N3.C13H10N2O2.2C11H12N2O2.2C9H5F3N3.5Ir/c16-15(17,18)12-8-21-11-6-2-1-4-9(11)13-10(14(21)20-12)5-3-7-19-13;2*16-15(17,18)12-6-5-10-13(20-12)9-3-1-2-4-11(9)21-8-7-19-14(10)21;1-9-8-19-12-5-3-2-4-10(12)14-11(15(19)17-9)6-7-13(16)18-14;1-10-9-18-13-7-3-2-5-11(13)14-12(15(18)17-10)6-4-8-16-14;1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;1-6-7(2)13(3)10-4-9(11(14)15)12-5-8(6)10;1-6-7(2)13(3)8-4-5-12-10(9(6)8)11(14)15;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;;;/h3*1-4,6-8H;2-5,7-8H,1H3;2-5,7-9H,1H3;2-7H,1H3,(H,16,17);2*4-5H,1-3H3,(H,14,15);2*1-5H;;;;;/q5*-1;;;;2*-1;;;;;
InChIKeyHSXYDXJCEKZOTG-UHFFFAOYSA-N
MW3361.32 g/mol
LogP28.42
Rot. Bonds5

About CID 159421695

CID 159421695 (PubChem CID 159421695) has the molecular formula C128H84F16Ir5N27O6-7 and a molecular weight of 3361.32 g/mol.

Molecular Properties

Compound NameCID 159421695
PubChem CID159421695
Molecular FormulaC128H84F16Ir5N27O6-7
Molecular Weight3361.32 g/mol
Exact Mass3363.50
IUPAC Name—
SMILESCc1c(C)n(C)c2cc(C(=O)O)ncc12.Cc1c(C)n(C)c2ccnc(C(=O)O)c12.Cc1cn2c3ccccc3c3nc(F)c[c-]c3c2n1.Cc1cn2c3ccccc3c3ncc[c-]c3c2n1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cn2c3ccccc3c3ncc[c-]c3c2n1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/3C15H7F3N3.C15H9FN3.C15H10N3.C13H10N2O2.2C11H12N2O2.2C9H5F3N3.5Ir/c16-15(17,18)12-8-21-11-6-2-1-4-9(11)13-10(14(21)20-12)5-3-7-19-13;2*16-15(17,18)12-6-5-10-13(20-12)9-3-1-2-4-11(9)21-8-7-19-14(10)21;1-9-8-19-12-5-3-2-4-10(12)14-11(15(19)17-9)6-7-13(16)18-14;1-10-9-18-13-7-3-2-5-11(13)14-12(15(18)17-10)6-4-8-16-14;1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;1-6-7(2)13(3)10-4-9(11(14)15)12-5-8(6)10;1-6-7(2)13(3)8-4-5-12-10(9(6)8)11(14)15;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;;;/h3*1-4,6-8H;2-5,7-8H,1H3;2-5,7-9H,1H3;2-7H,1H3,(H,16,17);2*4-5H,1-3H3,(H,14,15);2*1-5H;;;;;/q5*-1;;;;2*-1;;;;;
InChIKeyHSXYDXJCEKZOTG-UHFFFAOYSA-N
XLogP28.42
TPSA396.07 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds5
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003361.32
LogP ≤ 528.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159421695?
The IUPAC name of CID 159421695 (CID 159421695) is not available.
What is the SMILES notation for CID 159421695?
The canonical SMILES for CID 159421695 is Cc1c(C)n(C)c2cc(C(=O)O)ncc12.Cc1c(C)n(C)c2ccnc(C(=O)O)c12.Cc1cn2c3ccccc3c3nc(F)c[c-]c3c2n1.Cc1cn2c3ccccc3c3ncc[c-]c3c2n1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cn2c3ccccc3c3ncc[c-]c3c2n1.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 159421695?
The InChIKey is HSXYDXJCEKZOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H7F3N3.C15H9FN3.C15H10N3.C13H10N2O2.2C11H12N2O2.2C9H5F3N3.5Ir/c16-15(17,18)12-8-21-11-6-2-1-4-9(11)13-10(14(21)20-12)5-3-7-19-13;2*16-15(17,18)12-6-5-10-13(20-12)9-3-1-2-4-11(9)21-8-7-19-14(10)21;1-9-8-19-12-5-3-2-4-10(12)14-11(15(19)17-9)6-7-13(16)18-14;1-10-9-18-13-7-3-2-5-11(13)14-12(15(18)17-10)6-4-8-16-14;1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;1-6-7(2)13(3)10-4-9(11(14)15)12-5-8(6)10;1-6-7(2)13(3)8-4-5-12-10(9(6)8)11(14)15;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;;;/h3*1-4,6-8H;2-5,7-8H,1H3;2-5,7-9H,1H3;2-7H,1H3,(H,16,17);2*4-5H,1-3H3,(H,14,15);2*1-5H;;;;;/q5*-1;;;;2*-1;;;;;.
What are the key properties of CID 159421695?
CID 159421695 has a molecular weight of 3361.32 g/mol, XLogP of 28.42, 5 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159421695 is sourced from PubChem (CID 159421695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).