5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);iridium(3+);1-methyl-3-(3-pyridin-4-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;1-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole

C133H110Ir4N10O4S2-5 — CID 160957313

About 5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);iridium(3+);1-methyl-3-(3-pyridin-4-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;1-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole

5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);iridium(3+);1-methyl-3-(3-pyridin-4-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;1-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole (PubChem CID 160957313) has the molecular formula C133H110Ir4N10O4S2-5 and a molecular weight of 2745.41 g/mol. Its IUPAC name is 5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);iridium(3+);1-methyl-3-(3-pyridin-4-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;1-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole.

Molecular Properties

• Compound Name: 5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);iridium(3+);1-methyl-3-(3-pyridin-4-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;1-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole
• PubChem CID: 160957313
• Molecular Formula: C133H110Ir4N10O4S2-5
• Molecular Weight: 2745.41 g/mol
• Exact Mass: 2746.67
• IUPAC Name: 5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);iridium(3+);1-methyl-3-(3-pyridin-4-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;1-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole
• SMILES: CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)c1cc[c-]c(-c2nccc3ccccc23)c1.CC(C)c1cc[c-]c(-c2nccn2C(C)C)c1.CN1[CH-]N(c2[c-]ccc(-c3ccncc3)c2)c2ccccc21.[Ir+3].[Ir].[Ir].[Ir].[c-]1ccccc1-c1noc2cc3cc4ccccc4cc3cc12.[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1-c1nsc2cc3ccc4cccc5ccc(c12)c3c45.[c-]1ccccc1-c1nsc2ccccc12
• InChI: InChI=1S/C23H12NS.C21H12NO.C19H15N3.C18H16N.C15H19N2.C13H8NO.C13H8NS.C11H20O2.4Ir/c1-2-5-16(6-3-1)23-22-18-12-11-15-8-4-7-14-9-10-17(21(18)20(14)15)13-19(22)25-24-23;1-2-6-14(7-3-1)21-19-12-17-10-15-8-4-5-9-16(15)11-18(17)13-20(19)23-22-21;1-21-14-22(19-8-3-2-7-18(19)21)17-6-4-5-16(13-17)15-9-11-20-12-10-15;1-13(2)15-7-5-8-16(12-15)18-17-9-4-3-6-14(17)10-11-19-18;1-11(2)13-6-5-7-14(10-13)15-16-8-9-17(15)12(3)4;2*1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;1-10(2,3)8(12)7-9(13)11(4,5)6;;;;/h1-5,7-13H;1-6,8-13H;2-5,7-14H,1H3;3-7,9-13H,1-2H3;5-6,8-12H,1-4H3;2*1-6,8-9H;7,12H,1-6H3;;;;/q2*-1;-2;4*-1;;;;;+3
• InChIKey: AWGHXUNFYUNIRS-UHFFFAOYSA-N
• XLogP: 35.54
• TPSA: 165.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2745.41
LogP ≤ 5	35.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);iridium(3+);1-methyl-3-(3-pyridin-4-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;1-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole?

The IUPAC name of 5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);iridium(3+);1-methyl-3-(3-pyridin-4-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;1-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole (CID 160957313) is 5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);iridium(3+);1-methyl-3-(3-pyridin-4-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;1-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole.

What is the SMILES notation for 5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);iridium(3+);1-methyl-3-(3-pyridin-4-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;1-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole?

The canonical SMILES for 5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);iridium(3+);1-methyl-3-(3-pyridin-4-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;1-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole is CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)c1cc[c-]c(-c2nccc3ccccc23)c1.CC(C)c1cc[c-]c(-c2nccn2C(C)C)c1.CN1[CH-]N(c2[c-]ccc(-c3ccncc3)c2)c2ccccc21.[Ir+3].[Ir].[Ir].[Ir].[c-]1ccccc1-c1noc2cc3cc4ccccc4cc3cc12.[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1-c1nsc2cc3ccc4cccc5ccc(c12)c3c45.[c-]1ccccc1-c1nsc2ccccc12.

What is the InChIKey of 5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);iridium(3+);1-methyl-3-(3-pyridin-4-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;1-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole?

The InChIKey is AWGHXUNFYUNIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12NS.C21H12NO.C19H15N3.C18H16N.C15H19N2.C13H8NO.C13H8NS.C11H20O2.4Ir/c1-2-5-16(6-3-1)23-22-18-12-11-15-8-4-7-14-9-10-17(21(18)20(14)15)13-19(22)25-24-23;1-2-6-14(7-3-1)21-19-12-17-10-15-8-4-5-9-16(15)11-18(17)13-20(19)23-22-21;1-21-14-22(19-8-3-2-7-18(19)21)17-6-4-5-16(13-17)15-9-11-20-12-10-15;1-13(2)15-7-5-8-16(12-15)18-17-9-4-3-6-14(17)10-11-19-18;1-11(2)13-6-5-7-14(10-13)15-16-8-9-17(15)12(3)4;2*1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;1-10(2,3)8(12)7-9(13)11(4,5)6;;;;/h1-5,7-13H;1-6,8-13H;2-5,7-14H,1H3;3-7,9-13H,1-2H3;5-6,8-12H,1-4H3;2*1-6,8-9H;7,12H,1-6H3;;;;/q2*-1;-2;4*-1;;;;;+3.

What are the key properties of 5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);iridium(3+);1-methyl-3-(3-pyridin-4-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;1-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole?

5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);iridium(3+);1-methyl-3-(3-pyridin-4-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;1-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole has a molecular weight of 2745.41 g/mol, XLogP of 35.54, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);iridium(3+);1-methyl-3-(3-pyridin-4-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;1-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole is sourced from PubChem (CID 160957313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).