[(2Z)-5-(3,5-dimethylbenzene-6-id-1-yl)hexa-2,4-dienylidene]azanide;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;2-[3,5-di(propan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);2-[7-(2-methylpropyl)-3H-naphthalen-3-id-2-yl]pyridine;1-phenylisoquinoline;bis(6-phenyl-3-phenylbenzo[f]quinazoline);bis(4-phenyl-2-phenylbenzo[h]quinazoline);[phenyl-[1-(1-phenylethylideneamino)naphthalen-2-yl]methylidene]azanide;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline

C233H177F3Ir6N17O2-10 — CID 158060240

About [(2Z)-5-(3,5-dimethylbenzene-6-id-1-yl)hexa-2,4-dienylidene]azanide;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;2-[3,5-di(propan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);2-[7-(2-methylpropyl)-3H-naphthalen-3-id-2-yl]pyridine;1-phenylisoquinoline;bis(6-phenyl-3-phenylbenzo[f]quinazoline);bis(4-phenyl-2-phenylbenzo[h]quinazoline);[phenyl-[1-(1-phenylethylideneamino)naphthalen-2-yl]methylidene]azanide;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline

[(2Z)-5-(3,5-dimethylbenzene-6-id-1-yl)hexa-2,4-dienylidene]azanide;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;2-[3,5-di(propan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);2-[7-(2-methylpropyl)-3H-naphthalen-3-id-2-yl]pyridine;1-phenylisoquinoline;bis(6-phenyl-3-phenylbenzo[f]quinazoline);bis(4-phenyl-2-phenylbenzo[h]quinazoline);[phenyl-[1-(1-phenylethylideneamino)naphthalen-2-yl]methylidene]azanide;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline (PubChem CID 158060240) has the molecular formula C233H177F3Ir6N17O2-10 and a molecular weight of 4457.39 g/mol. Its IUPAC name is [(2Z)-5-(3,5-dimethylbenzene-6-id-1-yl)hexa-2,4-dienylidene]azanide;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;2-[3,5-di(propan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);2-[7-(2-methylpropyl)-3H-naphthalen-3-id-2-yl]pyridine;1-phenylisoquinoline;bis(6-phenyl-3-phenylbenzo[f]quinazoline);bis(4-phenyl-2-phenylbenzo[h]quinazoline);[phenyl-[1-(1-phenylethylideneamino)naphthalen-2-yl]methylidene]azanide;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline.

Molecular Properties

• Compound Name: [(2Z)-5-(3,5-dimethylbenzene-6-id-1-yl)hexa-2,4-dienylidene]azanide;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;2-[3,5-di(propan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);2-[7-(2-methylpropyl)-3H-naphthalen-3-id-2-yl]pyridine;1-phenylisoquinoline;bis(6-phenyl-3-phenylbenzo[f]quinazoline);bis(4-phenyl-2-phenylbenzo[h]quinazoline);[phenyl-[1-(1-phenylethylideneamino)naphthalen-2-yl]methylidene]azanide;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline
• PubChem CID: 158060240
• Molecular Formula: C233H177F3Ir6N17O2-10
• Molecular Weight: 4457.39 g/mol
• Exact Mass: 4459.21
• IUPAC Name: [(2Z)-5-(3,5-dimethylbenzene-6-id-1-yl)hexa-2,4-dienylidene]azanide;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;2-[3,5-di(propan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);2-[7-(2-methylpropyl)-3H-naphthalen-3-id-2-yl]pyridine;1-phenylisoquinoline;bis(6-phenyl-3-phenylbenzo[f]quinazoline);bis(4-phenyl-2-phenylbenzo[h]quinazoline);[phenyl-[1-(1-phenylethylideneamino)naphthalen-2-yl]methylidene]azanide;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline
• SMILES: C/C(=N/c1c(C(=[N-])c2ccccc2)ccc2ccccc12)c1[c-]cccc1.CC(=C/C=C\C=[N-])c1[c-]c(C)cc(C)c1.CC(=O)C=C(C)O.CC(C)Cc1ccc2c[c-]c(-c3ccccn3)cc2c1.CC(C)c1[c-]c(-c2ccccn2)cc(C(C)C)c1.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.FC(F)(F)c1ccc(-c2cc3nc(-c4[c-]cccc4)ncc3c3ccccc23)cc1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc(-c2ccccc2)c2ccc3ccccc3c2n1.[c-]1ccccc1-c1nc(-c2ccccc2)c2ccc3ccccc3c2n1.[c-]1ccccc1-c1ncc2c(cc(-c3ccccc3)c3ccccc32)n1.[c-]1ccccc1-c1ncc2c(cc(-c3ccccc3)c3ccccc32)n1.[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C25H14F3N2.C25H18N2.4C24H15N2.C19H18N.C17H14N.C17H20N.C15H10N.C14H15N.C5H8O2.6Ir/c26-25(27,28)18-12-10-16(11-13-18)21-14-23-22(20-9-5-4-8-19(20)21)15-29-24(30-23)17-6-2-1-3-7-17;1-18(19-10-4-2-5-11-19)27-25-22-15-9-8-12-20(22)16-17-23(25)24(26)21-13-6-3-7-14-21;2*1-3-10-18(11-4-1)22-21-16-15-17-9-7-8-14-20(17)23(21)26-24(25-22)19-12-5-2-6-13-19;2*1-3-9-17(10-4-1)21-15-23-22(20-14-8-7-13-19(20)21)16-25-24(26-23)18-11-5-2-6-12-18;1-14(2)11-15-6-7-16-8-9-17(13-18(16)12-15)19-5-3-4-10-20-19;1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;1-12(2)14-9-15(13(3)4)11-16(10-14)17-7-5-6-8-18-17;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-11-8-12(2)10-14(9-11)13(3)6-4-5-7-15;1-4(6)3-5(2)7;;;;;;/h1-6,8-15H;2-10,12-17H,1H3;2*1-12,14-16H;2*1-11,13-16H;3-8,10,12-14H,11H2,1-2H3;3-10H,1-2H3;5-10,12-13H,1-4H3;1-7,9-11H;4-9H,1-3H3;3,6H,1-2H3;;;;;;/q-1;-2;8*-1;-2;;;;;;;+3/b;27-18-;;;;;;;;;5-4-,13-6?
• InChIKey: FWNJYKWKLNMORN-OCDKQYLHSA-N
• XLogP: 59.23
• TPSA: 274.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 261
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4457.39
LogP ≤ 5	59.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2Z)-5-(3,5-dimethylbenzene-6-id-1-yl)hexa-2,4-dienylidene]azanide;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;2-[3,5-di(propan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);2-[7-(2-methylpropyl)-3H-naphthalen-3-id-2-yl]pyridine;1-phenylisoquinoline;bis(6-phenyl-3-phenylbenzo[f]quinazoline);bis(4-phenyl-2-phenylbenzo[h]quinazoline);[phenyl-[1-(1-phenylethylideneamino)naphthalen-2-yl]methylidene]azanide;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline?

The IUPAC name of [(2Z)-5-(3,5-dimethylbenzene-6-id-1-yl)hexa-2,4-dienylidene]azanide;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;2-[3,5-di(propan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);2-[7-(2-methylpropyl)-3H-naphthalen-3-id-2-yl]pyridine;1-phenylisoquinoline;bis(6-phenyl-3-phenylbenzo[f]quinazoline);bis(4-phenyl-2-phenylbenzo[h]quinazoline);[phenyl-[1-(1-phenylethylideneamino)naphthalen-2-yl]methylidene]azanide;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline (CID 158060240) is [(2Z)-5-(3,5-dimethylbenzene-6-id-1-yl)hexa-2,4-dienylidene]azanide;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;2-[3,5-di(propan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);2-[7-(2-methylpropyl)-3H-naphthalen-3-id-2-yl]pyridine;1-phenylisoquinoline;bis(6-phenyl-3-phenylbenzo[f]quinazoline);bis(4-phenyl-2-phenylbenzo[h]quinazoline);[phenyl-[1-(1-phenylethylideneamino)naphthalen-2-yl]methylidene]azanide;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline.

What is the SMILES notation for [(2Z)-5-(3,5-dimethylbenzene-6-id-1-yl)hexa-2,4-dienylidene]azanide;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;2-[3,5-di(propan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);2-[7-(2-methylpropyl)-3H-naphthalen-3-id-2-yl]pyridine;1-phenylisoquinoline;bis(6-phenyl-3-phenylbenzo[f]quinazoline);bis(4-phenyl-2-phenylbenzo[h]quinazoline);[phenyl-[1-(1-phenylethylideneamino)naphthalen-2-yl]methylidene]azanide;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline?

The canonical SMILES for [(2Z)-5-(3,5-dimethylbenzene-6-id-1-yl)hexa-2,4-dienylidene]azanide;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;2-[3,5-di(propan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);2-[7-(2-methylpropyl)-3H-naphthalen-3-id-2-yl]pyridine;1-phenylisoquinoline;bis(6-phenyl-3-phenylbenzo[f]quinazoline);bis(4-phenyl-2-phenylbenzo[h]quinazoline);[phenyl-[1-(1-phenylethylideneamino)naphthalen-2-yl]methylidene]azanide;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline is C/C(=N/c1c(C(=[N-])c2ccccc2)ccc2ccccc12)c1[c-]cccc1.CC(=C/C=C\C=[N-])c1[c-]c(C)cc(C)c1.CC(=O)C=C(C)O.CC(C)Cc1ccc2c[c-]c(-c3ccccn3)cc2c1.CC(C)c1[c-]c(-c2ccccn2)cc(C(C)C)c1.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.FC(F)(F)c1ccc(-c2cc3nc(-c4[c-]cccc4)ncc3c3ccccc23)cc1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc(-c2ccccc2)c2ccc3ccccc3c2n1.[c-]1ccccc1-c1nc(-c2ccccc2)c2ccc3ccccc3c2n1.[c-]1ccccc1-c1ncc2c(cc(-c3ccccc3)c3ccccc32)n1.[c-]1ccccc1-c1ncc2c(cc(-c3ccccc3)c3ccccc32)n1.[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of [(2Z)-5-(3,5-dimethylbenzene-6-id-1-yl)hexa-2,4-dienylidene]azanide;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;2-[3,5-di(propan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);2-[7-(2-methylpropyl)-3H-naphthalen-3-id-2-yl]pyridine;1-phenylisoquinoline;bis(6-phenyl-3-phenylbenzo[f]quinazoline);bis(4-phenyl-2-phenylbenzo[h]quinazoline);[phenyl-[1-(1-phenylethylideneamino)naphthalen-2-yl]methylidene]azanide;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline?

The InChIKey is FWNJYKWKLNMORN-OCDKQYLHSA-N. The full InChI is InChI=1S/C25H14F3N2.C25H18N2.4C24H15N2.C19H18N.C17H14N.C17H20N.C15H10N.C14H15N.C5H8O2.6Ir/c26-25(27,28)18-12-10-16(11-13-18)21-14-23-22(20-9-5-4-8-19(20)21)15-29-24(30-23)17-6-2-1-3-7-17;1-18(19-10-4-2-5-11-19)27-25-22-15-9-8-12-20(22)16-17-23(25)24(26)21-13-6-3-7-14-21;2*1-3-10-18(11-4-1)22-21-16-15-17-9-7-8-14-20(17)23(21)26-24(25-22)19-12-5-2-6-13-19;2*1-3-9-17(10-4-1)21-15-23-22(20-14-8-7-13-19(20)21)16-25-24(26-23)18-11-5-2-6-12-18;1-14(2)11-15-6-7-16-8-9-17(13-18(16)12-15)19-5-3-4-10-20-19;1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;1-12(2)14-9-15(13(3)4)11-16(10-14)17-7-5-6-8-18-17;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-11-8-12(2)10-14(9-11)13(3)6-4-5-7-15;1-4(6)3-5(2)7;;;;;;/h1-6,8-15H;2-10,12-17H,1H3;2*1-12,14-16H;2*1-11,13-16H;3-8,10,12-14H,11H2,1-2H3;3-10H,1-2H3;5-10,12-13H,1-4H3;1-7,9-11H;4-9H,1-3H3;3,6H,1-2H3;;;;;;/q-1;-2;8*-1;-2;;;;;;;+3/b;27-18-;;;;;;;;;5-4-,13-6?;;;;;;;.

What are the key properties of [(2Z)-5-(3,5-dimethylbenzene-6-id-1-yl)hexa-2,4-dienylidene]azanide;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;2-[3,5-di(propan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);2-[7-(2-methylpropyl)-3H-naphthalen-3-id-2-yl]pyridine;1-phenylisoquinoline;bis(6-phenyl-3-phenylbenzo[f]quinazoline);bis(4-phenyl-2-phenylbenzo[h]quinazoline);[phenyl-[1-(1-phenylethylideneamino)naphthalen-2-yl]methylidene]azanide;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline?

[(2Z)-5-(3,5-dimethylbenzene-6-id-1-yl)hexa-2,4-dienylidene]azanide;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;2-[3,5-di(propan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);2-[7-(2-methylpropyl)-3H-naphthalen-3-id-2-yl]pyridine;1-phenylisoquinoline;bis(6-phenyl-3-phenylbenzo[f]quinazoline);bis(4-phenyl-2-phenylbenzo[h]quinazoline);[phenyl-[1-(1-phenylethylideneamino)naphthalen-2-yl]methylidene]azanide;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline has a molecular weight of 4457.39 g/mol, XLogP of 59.23, 26 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-5-(3,5-dimethylbenzene-6-id-1-yl)hexa-2,4-dienylidene]azanide;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;2-[3,5-di(propan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);2-[7-(2-methylpropyl)-3H-naphthalen-3-id-2-yl]pyridine;1-phenylisoquinoline;bis(6-phenyl-3-phenylbenzo[f]quinazoline);bis(4-phenyl-2-phenylbenzo[h]quinazoline);[phenyl-[1-(1-phenylethylideneamino)naphthalen-2-yl]methylidene]azanide;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline is sourced from PubChem (CID 158060240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).