bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)

C66H60Ir2N4O4-4 — CID 159880437

About bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)

bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine) (PubChem CID 159880437) has the molecular formula C66H60Ir2N4O4-4 and a molecular weight of 1357.66 g/mol. Its IUPAC name is bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine).

Molecular Properties

• Compound Name: bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
• PubChem CID: 159880437
• Molecular Formula: C66H60Ir2N4O4-4
• Molecular Weight: 1357.66 g/mol
• Exact Mass: 1358.39
• IUPAC Name: bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCc1c[c-]c(-c2nccc3ccccc23)cc1.CCc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/2C17H14N.2C11H8N.2C5H8O2.2Ir/c2*1-2-13-7-9-15(10-8-13)17-16-6-4-3-5-14(16)11-12-18-17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;/h2*3-9,11-12H,2H2,1H3;2*1-6,8-9H;2*3,6H,1-2H3;;/q4*-1
• InChIKey: XJBLMXGOLNTBTC-UHFFFAOYSA-N
• XLogP: 15.70
• TPSA: 126.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1357.66
LogP ≤ 5	15.70
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-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)?

The IUPAC name of bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine) (CID 159880437) is bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine).

What is the SMILES notation for bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)?

The canonical SMILES for bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCc1c[c-]c(-c2nccc3ccccc23)cc1.CCc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)?

The InChIKey is XJBLMXGOLNTBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14N.2C11H8N.2C5H8O2.2Ir/c2*1-2-13-7-9-15(10-8-13)17-16-6-4-3-5-14(16)11-12-18-17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;/h2*3-9,11-12H,2H2,1H3;2*1-6,8-9H;2*3,6H,1-2H3;;/q4*-1;;;;.

What are the key properties of bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)?

bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine) has a molecular weight of 1357.66 g/mol, XLogP of 15.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine) is sourced from PubChem (CID 159880437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).