tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(4,4-difluorocyclohexyl)-3-(4-fluoro-4-methylcyclohexyl)-3-hydroxyprop-2-en-1-one;5-(2,2-dimethylpropyl)-1-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-[1]benzothiolo[2,3-c]pyridine;8-(2,2-dimethylpropyl)-1-thieno[2,3-d]imidazol-1-id-2-yl-[1]benzothiolo[2,3-c]pyridine;4-indol-1-id-2-yl-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(iridium);4-(5-methylpyrrol-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline

C134H154F9Ir4N13O8S3-4 — CID 163426410

About tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(4,4-difluorocyclohexyl)-3-(4-fluoro-4-methylcyclohexyl)-3-hydroxyprop-2-en-1-one;5-(2,2-dimethylpropyl)-1-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-[1]benzothiolo[2,3-c]pyridine;8-(2,2-dimethylpropyl)-1-thieno[2,3-d]imidazol-1-id-2-yl-[1]benzothiolo[2,3-c]pyridine;4-indol-1-id-2-yl-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(iridium);4-(5-methylpyrrol-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline

tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(4,4-difluorocyclohexyl)-3-(4-fluoro-4-methylcyclohexyl)-3-hydroxyprop-2-en-1-one;5-(2,2-dimethylpropyl)-1-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-[1]benzothiolo[2,3-c]pyridine;8-(2,2-dimethylpropyl)-1-thieno[2,3-d]imidazol-1-id-2-yl-[1]benzothiolo[2,3-c]pyridine;4-indol-1-id-2-yl-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(iridium);4-(5-methylpyrrol-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline (PubChem CID 163426410) has the molecular formula C134H154F9Ir4N13O8S3-4 and a molecular weight of 3110.84 g/mol. Its IUPAC name is tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(4,4-difluorocyclohexyl)-3-(4-fluoro-4-methylcyclohexyl)-3-hydroxyprop-2-en-1-one;5-(2,2-dimethylpropyl)-1-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-[1]benzothiolo[2,3-c]pyridine;8-(2,2-dimethylpropyl)-1-thieno[2,3-d]imidazol-1-id-2-yl-[1]benzothiolo[2,3-c]pyridine;4-indol-1-id-2-yl-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(iridium);4-(5-methylpyrrol-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline.

Molecular Properties

• Compound Name: tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(4,4-difluorocyclohexyl)-3-(4-fluoro-4-methylcyclohexyl)-3-hydroxyprop-2-en-1-one;5-(2,2-dimethylpropyl)-1-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-[1]benzothiolo[2,3-c]pyridine;8-(2,2-dimethylpropyl)-1-thieno[2,3-d]imidazol-1-id-2-yl-[1]benzothiolo[2,3-c]pyridine;4-indol-1-id-2-yl-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(iridium);4-(5-methylpyrrol-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline
• PubChem CID: 163426410
• Molecular Formula: C134H154F9Ir4N13O8S3-4
• Molecular Weight: 3110.84 g/mol
• Exact Mass: 3111.96
• IUPAC Name: tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(4,4-difluorocyclohexyl)-3-(4-fluoro-4-methylcyclohexyl)-3-hydroxyprop-2-en-1-one;5-(2,2-dimethylpropyl)-1-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-[1]benzothiolo[2,3-c]pyridine;8-(2,2-dimethylpropyl)-1-thieno[2,3-d]imidazol-1-id-2-yl-[1]benzothiolo[2,3-c]pyridine;4-indol-1-id-2-yl-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(iridium);4-(5-methylpyrrol-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline
• SMILES: CC(C)(C)Cc1cccc2c1sc1c(-c3nc4sccc4[n-]3)nccc12.CC1(F)CCC(C(O)=CC(=O)C2CCC(F)(F)CC2)CC1.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1ccc(-c2ncnc3c(C(F)(F)F)c4ccccc4cc23)[n-]1.Cc1n[n-]c(-c2nccc3c2sc2cccc(CC(C)(C)C)c23)n1.FC(F)(F)c1c2ccccc2cc2c(-c3cc4ccccc4[n-]3)ncnc12.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C21H11F3N3.C21H18N3S2.C19H19N4S.C18H11F3N3.C16H23F3O2.3C13H24O2.4Ir/c22-21(23,24)18-14-7-3-1-5-12(14)9-15-19(25-11-26-20(15)18)17-10-13-6-2-4-8-16(13)27-17;1-21(2,3)11-12-5-4-6-13-14-7-9-22-16(18(14)26-17(12)13)19-23-15-8-10-25-20(15)24-19;1-11-21-18(23-22-11)16-17-13(8-9-20-16)15-12(10-19(2,3)4)6-5-7-14(15)24-17;1-10-6-7-14(24-10)16-13-8-11-4-2-3-5-12(11)15(18(19,20)21)17(13)23-9-22-16;1-15(17)6-2-11(3-7-15)13(20)10-14(21)12-4-8-16(18,19)9-5-12;3*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h1-11H;4-10H,11H2,1-3H3;5-9H,10H2,1-4H3;2-9H,1H3;10-12,20H,2-9H2,1H3;3*9-11,14H,5-8H2,1-4H3;;;;/q4*-1
• InChIKey: VDWNAUWYNGKNRE-UHFFFAOYSA-N
• XLogP: 37.69
• TPSA: 321.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3110.84
LogP ≤ 5	37.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(4,4-difluorocyclohexyl)-3-(4-fluoro-4-methylcyclohexyl)-3-hydroxyprop-2-en-1-one;5-(2,2-dimethylpropyl)-1-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-[1]benzothiolo[2,3-c]pyridine;8-(2,2-dimethylpropyl)-1-thieno[2,3-d]imidazol-1-id-2-yl-[1]benzothiolo[2,3-c]pyridine;4-indol-1-id-2-yl-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(iridium);4-(5-methylpyrrol-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline?

The IUPAC name of tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(4,4-difluorocyclohexyl)-3-(4-fluoro-4-methylcyclohexyl)-3-hydroxyprop-2-en-1-one;5-(2,2-dimethylpropyl)-1-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-[1]benzothiolo[2,3-c]pyridine;8-(2,2-dimethylpropyl)-1-thieno[2,3-d]imidazol-1-id-2-yl-[1]benzothiolo[2,3-c]pyridine;4-indol-1-id-2-yl-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(iridium);4-(5-methylpyrrol-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline (CID 163426410) is tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(4,4-difluorocyclohexyl)-3-(4-fluoro-4-methylcyclohexyl)-3-hydroxyprop-2-en-1-one;5-(2,2-dimethylpropyl)-1-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-[1]benzothiolo[2,3-c]pyridine;8-(2,2-dimethylpropyl)-1-thieno[2,3-d]imidazol-1-id-2-yl-[1]benzothiolo[2,3-c]pyridine;4-indol-1-id-2-yl-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(iridium);4-(5-methylpyrrol-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline.

What is the SMILES notation for tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(4,4-difluorocyclohexyl)-3-(4-fluoro-4-methylcyclohexyl)-3-hydroxyprop-2-en-1-one;5-(2,2-dimethylpropyl)-1-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-[1]benzothiolo[2,3-c]pyridine;8-(2,2-dimethylpropyl)-1-thieno[2,3-d]imidazol-1-id-2-yl-[1]benzothiolo[2,3-c]pyridine;4-indol-1-id-2-yl-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(iridium);4-(5-methylpyrrol-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline?

The canonical SMILES for tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(4,4-difluorocyclohexyl)-3-(4-fluoro-4-methylcyclohexyl)-3-hydroxyprop-2-en-1-one;5-(2,2-dimethylpropyl)-1-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-[1]benzothiolo[2,3-c]pyridine;8-(2,2-dimethylpropyl)-1-thieno[2,3-d]imidazol-1-id-2-yl-[1]benzothiolo[2,3-c]pyridine;4-indol-1-id-2-yl-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(iridium);4-(5-methylpyrrol-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline is CC(C)(C)Cc1cccc2c1sc1c(-c3nc4sccc4[n-]3)nccc12.CC1(F)CCC(C(O)=CC(=O)C2CCC(F)(F)CC2)CC1.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1ccc(-c2ncnc3c(C(F)(F)F)c4ccccc4cc23)[n-]1.Cc1n[n-]c(-c2nccc3c2sc2cccc(CC(C)(C)C)c23)n1.FC(F)(F)c1c2ccccc2cc2c(-c3cc4ccccc4[n-]3)ncnc12.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(4,4-difluorocyclohexyl)-3-(4-fluoro-4-methylcyclohexyl)-3-hydroxyprop-2-en-1-one;5-(2,2-dimethylpropyl)-1-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-[1]benzothiolo[2,3-c]pyridine;8-(2,2-dimethylpropyl)-1-thieno[2,3-d]imidazol-1-id-2-yl-[1]benzothiolo[2,3-c]pyridine;4-indol-1-id-2-yl-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(iridium);4-(5-methylpyrrol-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline?

The InChIKey is VDWNAUWYNGKNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F3N3.C21H18N3S2.C19H19N4S.C18H11F3N3.C16H23F3O2.3C13H24O2.4Ir/c22-21(23,24)18-14-7-3-1-5-12(14)9-15-19(25-11-26-20(15)18)17-10-13-6-2-4-8-16(13)27-17;1-21(2,3)11-12-5-4-6-13-14-7-9-22-16(18(14)26-17(12)13)19-23-15-8-10-25-20(15)24-19;1-11-21-18(23-22-11)16-17-13(8-9-20-16)15-12(10-19(2,3)4)6-5-7-14(15)24-17;1-10-6-7-14(24-10)16-13-8-11-4-2-3-5-12(11)15(18(19,20)21)17(13)23-9-22-16;1-15(17)6-2-11(3-7-15)13(20)10-14(21)12-4-8-16(18,19)9-5-12;3*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h1-11H;4-10H,11H2,1-3H3;5-9H,10H2,1-4H3;2-9H,1H3;10-12,20H,2-9H2,1H3;3*9-11,14H,5-8H2,1-4H3;;;;/q4*-1;;;;;;;;.

What are the key properties of tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(4,4-difluorocyclohexyl)-3-(4-fluoro-4-methylcyclohexyl)-3-hydroxyprop-2-en-1-one;5-(2,2-dimethylpropyl)-1-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-[1]benzothiolo[2,3-c]pyridine;8-(2,2-dimethylpropyl)-1-thieno[2,3-d]imidazol-1-id-2-yl-[1]benzothiolo[2,3-c]pyridine;4-indol-1-id-2-yl-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(iridium);4-(5-methylpyrrol-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline?

tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(4,4-difluorocyclohexyl)-3-(4-fluoro-4-methylcyclohexyl)-3-hydroxyprop-2-en-1-one;5-(2,2-dimethylpropyl)-1-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-[1]benzothiolo[2,3-c]pyridine;8-(2,2-dimethylpropyl)-1-thieno[2,3-d]imidazol-1-id-2-yl-[1]benzothiolo[2,3-c]pyridine;4-indol-1-id-2-yl-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(iridium);4-(5-methylpyrrol-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline has a molecular weight of 3110.84 g/mol, XLogP of 37.69, 30 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(4,4-difluorocyclohexyl)-3-(4-fluoro-4-methylcyclohexyl)-3-hydroxyprop-2-en-1-one;5-(2,2-dimethylpropyl)-1-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-[1]benzothiolo[2,3-c]pyridine;8-(2,2-dimethylpropyl)-1-thieno[2,3-d]imidazol-1-id-2-yl-[1]benzothiolo[2,3-c]pyridine;4-indol-1-id-2-yl-10-(trifluoromethyl)benzo[g]quinazoline;tetrakis(iridium);4-(5-methylpyrrol-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline is sourced from PubChem (CID 163426410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).