7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(iridium)

C85H97F6Ir2N7O4S6-2 — CID 160650324

About 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(iridium)

7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(iridium) (PubChem CID 160650324) has the molecular formula C85H97F6Ir2N7O4S6-2 and a molecular weight of 1971.58 g/mol. Its IUPAC name is 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(iridium).

Molecular Properties

• Compound Name: 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(iridium)
• PubChem CID: 160650324
• Molecular Formula: C85H97F6Ir2N7O4S6-2
• Molecular Weight: 1971.58 g/mol
• Exact Mass: 1971.51
• IUPAC Name: 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(iridium)
• SMILES: CC(C)(C)c1cc(-c2nccc3c(-c4nc5sc(CC(C)(C)C(F)(F)F)nc5s4)csc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(-c4nc5sc(CC(C)(C)C(F)(F)F)nc5s4)csc23)[c-]c2ccccc12.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.[Ir].[Ir]
• InChI: InChI=1S/C30H25F3N3S3.C29H24F3N4S3.2C13H24O2.2Ir/c1-28(2,3)21-13-17(12-16-8-6-7-9-18(16)21)23-24-19(10-11-34-23)20(15-37-24)25-36-27-26(39-25)35-22(38-27)14-29(4,5)30(31,32)33;1-27(2,3)19-11-16(10-15-8-6-7-9-17(15)19)21-23-22(34-14-33-21)18(13-37-23)24-36-26-25(39-24)35-20(38-26)12-28(4,5)29(30,31)32;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;/h6-11,13,15H,14H2,1-5H3;6-9,11,13-14H,12H2,1-5H3;2*9-11,14H,5-8H2,1-4H3;;/q2*-1
• InChIKey: LNQQFLUMGXOQGH-UHFFFAOYSA-N
• XLogP: 27.29
• TPSA: 164.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1971.58
LogP ≤ 5	27.29
H-Bond Donors ≤ 5	2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(iridium)?

The IUPAC name of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(iridium) (CID 160650324) is 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(iridium).

What is the SMILES notation for 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(iridium)?

The canonical SMILES for 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(iridium) is CC(C)(C)c1cc(-c2nccc3c(-c4nc5sc(CC(C)(C)C(F)(F)F)nc5s4)csc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(-c4nc5sc(CC(C)(C)C(F)(F)F)nc5s4)csc23)[c-]c2ccccc12.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.[Ir].[Ir].

What is the InChIKey of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(iridium)?

The InChIKey is LNQQFLUMGXOQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N3S3.C29H24F3N4S3.2C13H24O2.2Ir/c1-28(2,3)21-13-17(12-16-8-6-7-9-18(16)21)23-24-19(10-11-34-23)20(15-37-24)25-36-27-26(39-25)35-22(38-27)14-29(4,5)30(31,32)33;1-27(2,3)19-11-16(10-15-8-6-7-9-17(15)19)21-23-22(34-14-33-21)18(13-37-23)24-36-26-25(39-24)35-20(38-26)12-28(4,5)29(30,31)32;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;/h6-11,13,15H,14H2,1-5H3;6-9,11,13-14H,12H2,1-5H3;2*9-11,14H,5-8H2,1-4H3;;/q2*-1;;;;.

What are the key properties of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(iridium)?

7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(iridium) has a molecular weight of 1971.58 g/mol, XLogP of 27.29, 22 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(iridium) is sourced from PubChem (CID 160650324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).