Benzoic acid;1-(3-tert-butylbenzene-6-id-1-yl)isoquinoline;2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);bis(2-(4-methoxy-2-methylbenzene-6-id-1-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C₈₇H₇₄F₅Ir₅N₈O₄-7 — CID 159007096

About Benzoic acid;1-(3-tert-butylbenzene-6-id-1-yl)isoquinoline;2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);bis(2-(4-methoxy-2-methylbenzene-6-id-1-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

Benzoic acid;1-(3-tert-butylbenzene-6-id-1-yl)isoquinoline;2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);bis(2-(4-methoxy-2-methylbenzene-6-id-1-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 159007096) has the molecular formula C₈₇H₇₄F₅Ir₅N₈O₄-7 and a molecular weight of 2351.68 g/mol. Its IUPAC name is benzoic acid;1-(3-tert-butylbenzene-6-id-1-yl)isoquinoline;2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);bis(2-(4-methoxy-2-methylbenzene-6-id-1-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: Benzoic acid;1-(3-tert-butylbenzene-6-id-1-yl)isoquinoline;2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);bis(2-(4-methoxy-2-methylbenzene-6-id-1-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 159007096
• Molecular Formula: C₈₇H₇₄F₅Ir₅N₈O₄-7
• Molecular Weight: 2351.68 g/mol
• Exact Mass: 2354.39
• IUPAC Name: benzoic acid;1-(3-tert-butylbenzene-6-id-1-yl)isoquinoline;2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);bis(2-(4-methoxy-2-methylbenzene-6-id-1-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: CC(C)(C)c1cc[c-]c(-c2ccccn2)c1.CC(C)(C)c1cc[c-]c(-c2nccc3ccccc23)c1.COc1c[c-]c(-c2ccccn2)c(C)c1.COc1c[c-]c(-c2ccccn2)c(C)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C19H18N.C15H16N.2C13H12NO.C11H6F2N.C9H5F3N3.C7H5O2.5Ir/c1-19(2,3)16-9-6-8-15(13-16)18-17-10-5-4-7-14(17)11-12-20-18;1-15(2,3)13-8-6-7-12(11-13)14-9-4-5-10-16-14;2*1-10-9-11(15-2)6-7-12(10)13-5-3-4-8-14-13;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;8-7(9)6-4-2-1-3-5-6;;;;;/h4-7,9-13H,1-3H3;4-6,8-11H,1-3H3;2*3-6,8-9H,1-2H3;1-4,6-7H;1-5H;1-4H,(H,8,9);;;;;/q7*-1
• InChIKey: OGTRUSMZJNYZGL-UHFFFAOYSA-N
• XLogP: 20.70
• TPSA: 160.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2351.68
LogP ≤ 5	20.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Benzoic acid;1-(3-tert-butylbenzene-6-id-1-yl)isoquinoline;2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);bis(2-(4-methoxy-2-methylbenzene-6-id-1-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of Benzoic acid;1-(3-tert-butylbenzene-6-id-1-yl)isoquinoline;2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);bis(2-(4-methoxy-2-methylbenzene-6-id-1-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 159007096) is benzoic acid;1-(3-tert-butylbenzene-6-id-1-yl)isoquinoline;2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);bis(2-(4-methoxy-2-methylbenzene-6-id-1-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

What is the SMILES notation for Benzoic acid;1-(3-tert-butylbenzene-6-id-1-yl)isoquinoline;2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);bis(2-(4-methoxy-2-methylbenzene-6-id-1-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The canonical SMILES for Benzoic acid;1-(3-tert-butylbenzene-6-id-1-yl)isoquinoline;2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);bis(2-(4-methoxy-2-methylbenzene-6-id-1-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CC(C)(C)c1cc[c-]c(-c2ccccn2)c1.CC(C)(C)c1cc[c-]c(-c2nccc3ccccc23)c1.COc1c[c-]c(-c2ccccn2)c(C)c1.COc1c[c-]c(-c2ccccn2)c(C)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of Benzoic acid;1-(3-tert-butylbenzene-6-id-1-yl)isoquinoline;2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);bis(2-(4-methoxy-2-methylbenzene-6-id-1-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The InChIKey is OGTRUSMZJNYZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N.C15H16N.2C13H12NO.C11H6F2N.C9H5F3N3.C7H5O2.5Ir/c1-19(2,3)16-9-6-8-15(13-16)18-17-10-5-4-7-14(17)11-12-20-18;1-15(2,3)13-8-6-7-12(11-13)14-9-4-5-10-16-14;2*1-10-9-11(15-2)6-7-12(10)13-5-3-4-8-14-13;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;8-7(9)6-4-2-1-3-5-6;;;;;/h4-7,9-13H,1-3H3;4-6,8-11H,1-3H3;2*3-6,8-9H,1-2H3;1-4,6-7H;1-5H;1-4H,(H,8,9);;;;;/q7*-1;;;;;.

What are the key properties of Benzoic acid;1-(3-tert-butylbenzene-6-id-1-yl)isoquinoline;2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);bis(2-(4-methoxy-2-methylbenzene-6-id-1-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

Benzoic acid;1-(3-tert-butylbenzene-6-id-1-yl)isoquinoline;2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);bis(2-(4-methoxy-2-methylbenzene-6-id-1-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 2351.68 g/mol, XLogP of 20.70, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Benzoic acid;1-(3-tert-butylbenzene-6-id-1-yl)isoquinoline;2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);bis(2-(4-methoxy-2-methylbenzene-6-id-1-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 159007096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159007096 — identifiers, structure, computed properties (public domain)

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