1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);[2-(4-fluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;bis(4-hydroxypent-3-en-2-one);hexakis(iridium)

C96H76F8Ir6N7O5-7 — CID 157147108

About 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);[2-(4-fluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;bis(4-hydroxypent-3-en-2-one);hexakis(iridium)

1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);[2-(4-fluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;bis(4-hydroxypent-3-en-2-one);hexakis(iridium) (PubChem CID 157147108) has the molecular formula C96H76F8Ir6N7O5-7 and a molecular weight of 2712.99 g/mol. Its IUPAC name is 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);[2-(4-fluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;bis(4-hydroxypent-3-en-2-one);hexakis(iridium).

Molecular Properties

• Compound Name: 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);[2-(4-fluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;bis(4-hydroxypent-3-en-2-one);hexakis(iridium)
• PubChem CID: 157147108
• Molecular Formula: C96H76F8Ir6N7O5-7
• Molecular Weight: 2712.99 g/mol
• Exact Mass: 2716.36
• IUPAC Name: 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);[2-(4-fluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;bis(4-hydroxypent-3-en-2-one);hexakis(iridium)
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.OCc1ccnc(-c2[c-]cc(F)cc2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C19H18N.C12H9FNO.2C11H6F2N.3C11H7FN.2C5H8O2.6Ir/c1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;13-11-3-1-10(2-4-11)12-7-9(8-15)5-6-14-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;2*1-4(6)3-5(2)7;;;;;;/h4-8,10-13H,1-3H3;1,3-7,15H,8H2;2*1-4,6-7H;3*1-4,6-8H;2*3,6H,1-2H3;;;;;;/q7*-1
• InChIKey: SRQGPCXEGXBFFT-UHFFFAOYSA-N
• XLogP: 22.96
• TPSA: 185.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2712.99
LogP ≤ 5	22.96
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);[2-(4-fluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;bis(4-hydroxypent-3-en-2-one);hexakis(iridium)?

The IUPAC name of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);[2-(4-fluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;bis(4-hydroxypent-3-en-2-one);hexakis(iridium) (CID 157147108) is 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);[2-(4-fluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;bis(4-hydroxypent-3-en-2-one);hexakis(iridium).

What is the SMILES notation for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);[2-(4-fluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;bis(4-hydroxypent-3-en-2-one);hexakis(iridium)?

The canonical SMILES for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);[2-(4-fluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;bis(4-hydroxypent-3-en-2-one);hexakis(iridium) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.OCc1ccnc(-c2[c-]cc(F)cc2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);[2-(4-fluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;bis(4-hydroxypent-3-en-2-one);hexakis(iridium)?

The InChIKey is SRQGPCXEGXBFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N.C12H9FNO.2C11H6F2N.3C11H7FN.2C5H8O2.6Ir/c1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;13-11-3-1-10(2-4-11)12-7-9(8-15)5-6-14-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;2*1-4(6)3-5(2)7;;;;;;/h4-8,10-13H,1-3H3;1,3-7,15H,8H2;2*1-4,6-7H;3*1-4,6-8H;2*3,6H,1-2H3;;;;;;/q7*-1;;;;;;;;.

What are the key properties of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);[2-(4-fluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;bis(4-hydroxypent-3-en-2-one);hexakis(iridium)?

1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);[2-(4-fluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;bis(4-hydroxypent-3-en-2-one);hexakis(iridium) has a molecular weight of 2712.99 g/mol, XLogP of 22.96, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);[2-(4-fluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;bis(4-hydroxypent-3-en-2-one);hexakis(iridium) is sourced from PubChem (CID 157147108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).