[(Z)-3-[(2,4-difluorobenzene-6-id-1-yl)amino]prop-2-enylidene]azanide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);tetrakis(iridium);iridium(3+);pyridine-2-carboxylic acid;[C-pyridin-2-yl-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide

C91H66F14Ir5N15O6-6 — CID 158756793

About [(Z)-3-[(2,4-difluorobenzene-6-id-1-yl)amino]prop-2-enylidene]azanide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);tetrakis(iridium);iridium(3+);pyridine-2-carboxylic acid;[C-pyridin-2-yl-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide

[(Z)-3-[(2,4-difluorobenzene-6-id-1-yl)amino]prop-2-enylidene]azanide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);tetrakis(iridium);iridium(3+);pyridine-2-carboxylic acid;[C-pyridin-2-yl-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide (PubChem CID 158756793) has the molecular formula C91H66F14Ir5N15O6-6 and a molecular weight of 2692.68 g/mol. Its IUPAC name is [(Z)-3-[(2,4-difluorobenzene-6-id-1-yl)amino]prop-2-enylidene]azanide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);tetrakis(iridium);iridium(3+);pyridine-2-carboxylic acid;[C-pyridin-2-yl-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide.

Molecular Properties

• Compound Name: [(Z)-3-[(2,4-difluorobenzene-6-id-1-yl)amino]prop-2-enylidene]azanide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);tetrakis(iridium);iridium(3+);pyridine-2-carboxylic acid;[C-pyridin-2-yl-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide
• PubChem CID: 158756793
• Molecular Formula: C91H66F14Ir5N15O6-6
• Molecular Weight: 2692.68 g/mol
• Exact Mass: 2695.33
• IUPAC Name: [(Z)-3-[(2,4-difluorobenzene-6-id-1-yl)amino]prop-2-enylidene]azanide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);tetrakis(iridium);iridium(3+);pyridine-2-carboxylic acid;[C-pyridin-2-yl-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide
• SMILES: COc1c[c-]c(-c2ccccn2)c(OC)c1.COc1c[c-]c(-c2ccccn2)c(OC)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[H]/N=C(/C=C(\[NH-])c1ccccn1)C(F)(F)F.[H]/N=C(/N=C(/[NH-])c1ccccn1)C(F)(F)F.[Ir+3].[Ir].[Ir].[Ir].[Ir].[N-]=C/C=C\Nc1[c-]cc(F)cc1F
• InChI: InChI=1S/2C13H12NO2.3C11H6F2N.C9H7F3N3.C9H6F2N2.C8H6F3N4.C6H5NO2.5Ir/c2*1-15-10-6-7-11(13(9-10)16-2)12-5-3-4-8-14-12;3*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;10-9(11,12)8(14)5-6(13)7-3-1-2-4-15-7;10-7-2-3-9(8(11)6-7)13-5-1-4-12;9-8(10,11)7(13)15-6(12)5-3-1-2-4-14-5;8-6(9)5-3-1-2-4-7-5;;;;;/h2*3-6,8-9H,1-2H3;3*1-4,6-7H;1-5,13-14H;1-2,4-6,13H;1-4H,(H2-,12,13,15);1-4H,(H,8,9);;;;;/q6*-1;-2;-1;;;;;;+3/b;;;;;6-5-,14-8-;5-1-
• InChIKey: QKRQPNVBLWJGSA-BWHRQOKRSA-N
• XLogP: 22.19
• TPSA: 319.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2692.68
LogP ≤ 5	22.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[(2,4-difluorobenzene-6-id-1-yl)amino]prop-2-enylidene]azanide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);tetrakis(iridium);iridium(3+);pyridine-2-carboxylic acid;[C-pyridin-2-yl-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide?

The IUPAC name of [(Z)-3-[(2,4-difluorobenzene-6-id-1-yl)amino]prop-2-enylidene]azanide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);tetrakis(iridium);iridium(3+);pyridine-2-carboxylic acid;[C-pyridin-2-yl-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide (CID 158756793) is [(Z)-3-[(2,4-difluorobenzene-6-id-1-yl)amino]prop-2-enylidene]azanide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);tetrakis(iridium);iridium(3+);pyridine-2-carboxylic acid;[C-pyridin-2-yl-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide.

What is the SMILES notation for [(Z)-3-[(2,4-difluorobenzene-6-id-1-yl)amino]prop-2-enylidene]azanide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);tetrakis(iridium);iridium(3+);pyridine-2-carboxylic acid;[C-pyridin-2-yl-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide?

The canonical SMILES for [(Z)-3-[(2,4-difluorobenzene-6-id-1-yl)amino]prop-2-enylidene]azanide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);tetrakis(iridium);iridium(3+);pyridine-2-carboxylic acid;[C-pyridin-2-yl-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide is COc1c[c-]c(-c2ccccn2)c(OC)c1.COc1c[c-]c(-c2ccccn2)c(OC)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[H]/N=C(/C=C(\[NH-])c1ccccn1)C(F)(F)F.[H]/N=C(/N=C(/[NH-])c1ccccn1)C(F)(F)F.[Ir+3].[Ir].[Ir].[Ir].[Ir].[N-]=C/C=C\Nc1[c-]cc(F)cc1F.

What is the InChIKey of [(Z)-3-[(2,4-difluorobenzene-6-id-1-yl)amino]prop-2-enylidene]azanide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);tetrakis(iridium);iridium(3+);pyridine-2-carboxylic acid;[C-pyridin-2-yl-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide?

The InChIKey is QKRQPNVBLWJGSA-BWHRQOKRSA-N. The full InChI is InChI=1S/2C13H12NO2.3C11H6F2N.C9H7F3N3.C9H6F2N2.C8H6F3N4.C6H5NO2.5Ir/c2*1-15-10-6-7-11(13(9-10)16-2)12-5-3-4-8-14-12;3*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;10-9(11,12)8(14)5-6(13)7-3-1-2-4-15-7;10-7-2-3-9(8(11)6-7)13-5-1-4-12;9-8(10,11)7(13)15-6(12)5-3-1-2-4-14-5;8-6(9)5-3-1-2-4-7-5;;;;;/h2*3-6,8-9H,1-2H3;3*1-4,6-7H;1-5,13-14H;1-2,4-6,13H;1-4H,(H2-,12,13,15);1-4H,(H,8,9);;;;;/q6*-1;-2;-1;;;;;;+3/b;;;;;6-5-,14-8-;5-1-;;;;;;;.

What are the key properties of [(Z)-3-[(2,4-difluorobenzene-6-id-1-yl)amino]prop-2-enylidene]azanide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);tetrakis(iridium);iridium(3+);pyridine-2-carboxylic acid;[C-pyridin-2-yl-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide?

[(Z)-3-[(2,4-difluorobenzene-6-id-1-yl)amino]prop-2-enylidene]azanide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);tetrakis(iridium);iridium(3+);pyridine-2-carboxylic acid;[C-pyridin-2-yl-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide has a molecular weight of 2692.68 g/mol, XLogP of 22.19, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-3-[(2,4-difluorobenzene-6-id-1-yl)amino]prop-2-enylidene]azanide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);tetrakis(iridium);iridium(3+);pyridine-2-carboxylic acid;[C-pyridin-2-yl-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide is sourced from PubChem (CID 158756793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).