CID 157244437

C88H58F8Ir5N5-5 — CID 157244437

IUPAC—
SMILESCC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CCC1(CC)c2ccc[c-]c2-c2nccc3cccc1c23.FC(F)(F)C1(C(F)(F)F)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1-c1nccc3cccc(c13)C2
InChIInChI=1S/C20H18N.C18H8F6N.C18H14N.C16H8F2N.C16H10N.5Ir/c1-3-20(4-2)16-10-6-5-9-15(16)19-18-14(12-13-21-19)8-7-11-17(18)20;19-17(20,21)16(18(22,23)24)12-6-2-1-5-11(12)15-14-10(8-9-25-15)4-3-7-13(14)16;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;1-2-7-14-12(4-1)10-13-6-3-5-11-8-9-17-16(14)15(11)13;;;;;/h5-8,10-13H,3-4H2,1-2H3;1-4,6-9H;3-6,8-11H,1-2H3;1-4,6-9H;1-6,8-9H,10H2;;;;;/q5*-1;;;;;
InChIKeyTZBDBOUJJLKGTR-UHFFFAOYSA-N
MW2298.54 g/mol
LogP22.64
Rot. Bonds2

About CID 157244437

CID 157244437 (PubChem CID 157244437) has the molecular formula C88H58F8Ir5N5-5 and a molecular weight of 2298.54 g/mol.

Molecular Properties

Compound NameCID 157244437
PubChem CID157244437
Molecular FormulaC88H58F8Ir5N5-5
Molecular Weight2298.54 g/mol
Exact Mass2301.27
IUPAC Name—
SMILESCC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CCC1(CC)c2ccc[c-]c2-c2nccc3cccc1c23.FC(F)(F)C1(C(F)(F)F)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1-c1nccc3cccc(c13)C2
InChIInChI=1S/C20H18N.C18H8F6N.C18H14N.C16H8F2N.C16H10N.5Ir/c1-3-20(4-2)16-10-6-5-9-15(16)19-18-14(12-13-21-19)8-7-11-17(18)20;19-17(20,21)16(18(22,23)24)12-6-2-1-5-11(12)15-14-10(8-9-25-15)4-3-7-13(14)16;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;1-2-7-14-12(4-1)10-13-6-3-5-11-8-9-17-16(14)15(11)13;;;;;/h5-8,10-13H,3-4H2,1-2H3;1-4,6-9H;3-6,8-11H,1-2H3;1-4,6-9H;1-6,8-9H,10H2;;;;;/q5*-1;;;;;
InChIKeyTZBDBOUJJLKGTR-UHFFFAOYSA-N
XLogP22.64
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002298.54
LogP ≤ 522.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157244437?
The IUPAC name of CID 157244437 (CID 157244437) is not available.
What is the SMILES notation for CID 157244437?
The canonical SMILES for CID 157244437 is CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CCC1(CC)c2ccc[c-]c2-c2nccc3cccc1c23.FC(F)(F)C1(C(F)(F)F)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1-c1nccc3cccc(c13)C2.
What is the InChIKey of CID 157244437?
The InChIKey is TZBDBOUJJLKGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N.C18H8F6N.C18H14N.C16H8F2N.C16H10N.5Ir/c1-3-20(4-2)16-10-6-5-9-15(16)19-18-14(12-13-21-19)8-7-11-17(18)20;19-17(20,21)16(18(22,23)24)12-6-2-1-5-11(12)15-14-10(8-9-25-15)4-3-7-13(14)16;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;1-2-7-14-12(4-1)10-13-6-3-5-11-8-9-17-16(14)15(11)13;;;;;/h5-8,10-13H,3-4H2,1-2H3;1-4,6-9H;3-6,8-11H,1-2H3;1-4,6-9H;1-6,8-9H,10H2;;;;;/q5*-1;;;;;.
What are the key properties of CID 157244437?
CID 157244437 has a molecular weight of 2298.54 g/mol, XLogP of 22.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157244437 is sourced from PubChem (CID 157244437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).