CID 157124150

C108H74F8Ir6N6-6 — CID 157124150

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].[Ir].[c-]1cccc2c1-c1nccc3cccc(c13)C2.[c-]1cccc2c1-c1nccc3cccc(c13)C21CCCC1
InChIInChI=1S/C20H16N.C20H18N.C18H8F6N.C18H14N.C16H8F2N.C16H10N.6Ir/c1-2-8-16-15(7-1)19-18-14(10-13-21-19)6-5-9-17(18)20(16)11-3-4-12-20;1-3-20(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;;;;;;/h1-2,5-6,8-10,13H,3-4,11-12H2;5-8,10-13H,3-4H2,1-2H3;1-4,6-9H;3-6,8-11H,1-2H3;1-4,6-9H;1-6,8-9H,10H2;;;;;;/q6*-1;;;;;;
InChIKeyNSHIIHBMEKSCRJ-UHFFFAOYSA-N
MW2761.11 g/mol
LogP27.51
Rot. Bonds2

About CID 157124150

CID 157124150 (PubChem CID 157124150) has the molecular formula C108H74F8Ir6N6-6 and a molecular weight of 2761.11 g/mol.

Molecular Properties

Compound NameCID 157124150
PubChem CID157124150
Molecular FormulaC108H74F8Ir6N6-6
Molecular Weight2761.11 g/mol
Exact Mass2764.37
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].[Ir].[c-]1cccc2c1-c1nccc3cccc(c13)C2.[c-]1cccc2c1-c1nccc3cccc(c13)C21CCCC1
InChIInChI=1S/C20H16N.C20H18N.C18H8F6N.C18H14N.C16H8F2N.C16H10N.6Ir/c1-2-8-16-15(7-1)19-18-14(10-13-21-19)6-5-9-17(18)20(16)11-3-4-12-20;1-3-20(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;;;;;;/h1-2,5-6,8-10,13H,3-4,11-12H2;5-8,10-13H,3-4H2,1-2H3;1-4,6-9H;3-6,8-11H,1-2H3;1-4,6-9H;1-6,8-9H,10H2;;;;;;/q6*-1;;;;;;
InChIKeyNSHIIHBMEKSCRJ-UHFFFAOYSA-N
XLogP27.51
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002761.11
LogP ≤ 527.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 157124150?
The IUPAC name of CID 157124150 (CID 157124150) is not available.
What is the SMILES notation for CID 157124150?
The canonical SMILES for CID 157124150 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].[Ir].[c-]1cccc2c1-c1nccc3cccc(c13)C2.[c-]1cccc2c1-c1nccc3cccc(c13)C21CCCC1.
What is the InChIKey of CID 157124150?
The InChIKey is NSHIIHBMEKSCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N.C20H18N.C18H8F6N.C18H14N.C16H8F2N.C16H10N.6Ir/c1-2-8-16-15(7-1)19-18-14(10-13-21-19)6-5-9-17(18)20(16)11-3-4-12-20;1-3-20(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;;;;;;/h1-2,5-6,8-10,13H,3-4,11-12H2;5-8,10-13H,3-4H2,1-2H3;1-4,6-9H;3-6,8-11H,1-2H3;1-4,6-9H;1-6,8-9H,10H2;;;;;;/q6*-1;;;;;;.
What are the key properties of CID 157124150?
CID 157124150 has a molecular weight of 2761.11 g/mol, XLogP of 27.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157124150 is sourced from PubChem (CID 157124150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).