2-acetyl-3-hydroxycyclohex-2-en-1-one;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);1-phenylisoquinoline;platinum;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C114H100F13Ir4N12O9Pt-5 — CID 159444952

About 2-acetyl-3-hydroxycyclohex-2-en-1-one;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);1-phenylisoquinoline;platinum;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

2-acetyl-3-hydroxycyclohex-2-en-1-one;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);1-phenylisoquinoline;platinum;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 159444952) has the molecular formula C114H100F13Ir4N12O9Pt-5 and a molecular weight of 2993.05 g/mol. Its IUPAC name is 2-acetyl-3-hydroxycyclohex-2-en-1-one;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);1-phenylisoquinoline;platinum;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

• Compound Name: 2-acetyl-3-hydroxycyclohex-2-en-1-one;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);1-phenylisoquinoline;platinum;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• PubChem CID: 159444952
• Molecular Formula: C114H100F13Ir4N12O9Pt-5
• Molecular Weight: 2993.05 g/mol
• Exact Mass: 2994.57
• IUPAC Name: 2-acetyl-3-hydroxycyclohex-2-en-1-one;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);1-phenylisoquinoline;platinum;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• SMILES: CC(=O)C1=C(O)CCCC1=O.CC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C36H48N2O2.C15H10N.C13H6F6N.2C11H6F2N.C8H4F3N4.C8H10O3.2C6H5NO2.4Ir.Pt/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-5(9)8-6(10)3-2-4-7(8)11;2*8-6(9)5-3-1-2-4-7-5;;;;;/h13-22,39-40H,1-12H3;1-7,9-11H;1-5,7H;2*1-4,6-7H;1-4H;10H,2-4H2,1H3;2*1-4H,(H,8,9);;;;;/q;5*-1;;;;;;;;/b37-21+,38-22+
• InChIKey: FUUFIVPBRLBJEN-PKKCQORFSA-N
• XLogP: 27.93
• TPSA: 324.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2993.05
LogP ≤ 5	27.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-hydroxycyclohex-2-en-1-one;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);1-phenylisoquinoline;platinum;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The IUPAC name of 2-acetyl-3-hydroxycyclohex-2-en-1-one;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);1-phenylisoquinoline;platinum;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 159444952) is 2-acetyl-3-hydroxycyclohex-2-en-1-one;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);1-phenylisoquinoline;platinum;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

What is the SMILES notation for 2-acetyl-3-hydroxycyclohex-2-en-1-one;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);1-phenylisoquinoline;platinum;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The canonical SMILES for 2-acetyl-3-hydroxycyclohex-2-en-1-one;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);1-phenylisoquinoline;platinum;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is CC(=O)C1=C(O)CCCC1=O.CC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of 2-acetyl-3-hydroxycyclohex-2-en-1-one;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);1-phenylisoquinoline;platinum;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The InChIKey is FUUFIVPBRLBJEN-PKKCQORFSA-N. The full InChI is InChI=1S/C36H48N2O2.C15H10N.C13H6F6N.2C11H6F2N.C8H4F3N4.C8H10O3.2C6H5NO2.4Ir.Pt/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-5(9)8-6(10)3-2-4-7(8)11;2*8-6(9)5-3-1-2-4-7-5;;;;;/h13-22,39-40H,1-12H3;1-7,9-11H;1-5,7H;2*1-4,6-7H;1-4H;10H,2-4H2,1H3;2*1-4H,(H,8,9);;;;;/q;5*-1;;;;;;;;/b37-21+,38-22+;;;;;;;;;;;;;.

What are the key properties of 2-acetyl-3-hydroxycyclohex-2-en-1-one;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);1-phenylisoquinoline;platinum;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

2-acetyl-3-hydroxycyclohex-2-en-1-one;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);1-phenylisoquinoline;platinum;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 2993.05 g/mol, XLogP of 27.93, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-3-hydroxycyclohex-2-en-1-one;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);1-phenylisoquinoline;platinum;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 159444952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).