bis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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;bis(iridium)

C90H110F6Ir2N2O4S2-2 — CID 160554262

About bis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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;bis(iridium)

bis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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;bis(iridium) (PubChem CID 160554262) has the molecular formula C90H110F6Ir2N2O4S2-2 and a molecular weight of 1846.44 g/mol. Its IUPAC name is bis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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;bis(iridium).

Molecular Properties

• Compound Name: bis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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;bis(iridium)
• PubChem CID: 160554262
• Molecular Formula: C90H110F6Ir2N2O4S2-2
• Molecular Weight: 1846.44 g/mol
• Exact Mass: 1846.71
• IUPAC Name: bis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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;bis(iridium)
• SMILES: CC(C)(C)c1cc(-c2nccc3c2sc2cc(CC(C)(C)C(F)(F)F)ccc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2nccc3c2sc2cc(CC(C)(C)C(F)(F)F)ccc23)[c-]c2ccccc12.CC(C)C(C(=O)C=C(O)C(C(C)C)C(C)C)C(C)C.CCC(CC)C(=O)C=C(O)C(CC)CC.[Ir].[Ir]
• InChI: InChI=1S/2C30H27F3NS.C17H32O2.C13H24O2.2Ir/c2*1-28(2,3)24-16-20(15-19-8-6-7-9-21(19)24)26-27-23(12-13-34-26)22-11-10-18(14-25(22)35-27)17-29(4,5)30(31,32)33;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;/h2*6-14,16H,17H2,1-5H3;9-13,16-18H,1-8H3;9-11,14H,5-8H2,1-4H3;;/q2*-1
• InChIKey: ONDSTBKPYAZVJH-UHFFFAOYSA-N
• XLogP: 27.72
• TPSA: 100.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1846.44
LogP ≤ 5	27.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of bis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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;bis(iridium)?

The IUPAC name of bis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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;bis(iridium) (CID 160554262) is bis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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;bis(iridium).

What is the SMILES notation for bis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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;bis(iridium)?

The canonical SMILES for bis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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;bis(iridium) is CC(C)(C)c1cc(-c2nccc3c2sc2cc(CC(C)(C)C(F)(F)F)ccc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2nccc3c2sc2cc(CC(C)(C)C(F)(F)F)ccc23)[c-]c2ccccc12.CC(C)C(C(=O)C=C(O)C(C(C)C)C(C)C)C(C)C.CCC(CC)C(=O)C=C(O)C(CC)CC.[Ir].[Ir].

What is the InChIKey of bis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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;bis(iridium)?

The InChIKey is ONDSTBKPYAZVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H27F3NS.C17H32O2.C13H24O2.2Ir/c2*1-28(2,3)24-16-20(15-19-8-6-7-9-21(19)24)26-27-23(12-13-34-26)22-11-10-18(14-25(22)35-27)17-29(4,5)30(31,32)33;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;/h2*6-14,16H,17H2,1-5H3;9-13,16-18H,1-8H3;9-11,14H,5-8H2,1-4H3;;/q2*-1;;;;.

What are the key properties of bis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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;bis(iridium)?

bis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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;bis(iridium) has a molecular weight of 1846.44 g/mol, XLogP of 27.72, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);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;bis(iridium) is sourced from PubChem (CID 160554262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).