tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium)

C188H245F3Ir4N4O8S4-4 — CID 157068365

About tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium)

tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium) (PubChem CID 157068365) has the molecular formula C188H245F3Ir4N4O8S4-4 and a molecular weight of 3643.18 g/mol. Its IUPAC name is tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium).

Molecular Properties

• Compound Name: tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium)
• PubChem CID: 157068365
• Molecular Formula: C188H245F3Ir4N4O8S4-4
• Molecular Weight: 3643.18 g/mol
• Exact Mass: 3643.63
• IUPAC Name: tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium)
• SMILES: CC(C)C(C(=O)C=C(O)C(C(C)C)C(C)C)C(C)C.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.[CH2-]c1c(-c2c3sc4cc(CC(C)(C)C(F)(F)F)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4cc(CC(C)(C)C)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4cc(CC(C)(C)C)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4cc(CC(C)(C)C)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C32H31F3NS.3C32H34NS.C17H32O2.2C15H28O2.C13H24O2.4Ir/c1-19-21-10-8-9-11-22(21)26(30(2,3)4)17-25(19)28-29-24(14-15-36(28)7)23-13-12-20(16-27(23)37-29)18-31(5,6)32(33,34)35;3*1-20-22-11-9-10-12-23(22)27(32(5,6)7)18-26(20)29-30-25(15-16-33(29)8)24-14-13-21(17-28(24)34-30)19-31(2,3)4;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;2*1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h8-17H,1,7,18H2,2-6H3;3*9-18H,1,8,19H2,2-7H3;9-13,16-18H,1-8H3;2*11,16H,7-10H2,1-6H3;9-11,14H,5-8H2,1-4H3;;;;/q4*-1
• InChIKey: KLGDJYSEQODLSM-UHFFFAOYSA-N
• XLogP: 54.04
• TPSA: 164.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3643.18
LogP ≤ 5	54.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium)?

The IUPAC name of tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium) (CID 157068365) is tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium).

What is the SMILES notation for tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium)?

The canonical SMILES for tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium) is CC(C)C(C(=O)C=C(O)C(C(C)C)C(C)C)C(C)C.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.[CH2-]c1c(-c2c3sc4cc(CC(C)(C)C(F)(F)F)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4cc(CC(C)(C)C)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4cc(CC(C)(C)C)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4cc(CC(C)(C)C)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium)?

The InChIKey is KLGDJYSEQODLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3NS.3C32H34NS.C17H32O2.2C15H28O2.C13H24O2.4Ir/c1-19-21-10-8-9-11-22(21)26(30(2,3)4)17-25(19)28-29-24(14-15-36(28)7)23-13-12-20(16-27(23)37-29)18-31(5,6)32(33,34)35;3*1-20-22-11-9-10-12-23(22)27(32(5,6)7)18-26(20)29-30-25(15-16-33(29)8)24-14-13-21(17-28(24)34-30)19-31(2,3)4;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;2*1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h8-17H,1,7,18H2,2-6H3;3*9-18H,1,8,19H2,2-7H3;9-13,16-18H,1-8H3;2*11,16H,7-10H2,1-6H3;9-11,14H,5-8H2,1-4H3;;;;/q4*-1;;;;;;;;.

What are the key properties of tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium)?

tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium) has a molecular weight of 3643.18 g/mol, XLogP of 54.04, 37 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tris(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium);1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium) is sourced from PubChem (CID 157068365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).