6-tert-butyl-1-phenylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;1-phenylisoquinoline

C128H118Ir6N6O8-6 — CID 157131037

About 6-tert-butyl-1-phenylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;1-phenylisoquinoline

6-tert-butyl-1-phenylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;1-phenylisoquinoline (PubChem CID 157131037) has the molecular formula C128H118Ir6N6O8-6 and a molecular weight of 3021.69 g/mol. Its IUPAC name is 6-tert-butyl-1-phenylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;1-phenylisoquinoline.

Molecular Properties

• Compound Name: 6-tert-butyl-1-phenylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;1-phenylisoquinoline
• PubChem CID: 157131037
• Molecular Formula: C128H118Ir6N6O8-6
• Molecular Weight: 3021.69 g/mol
• Exact Mass: 3024.68
• IUPAC Name: 6-tert-butyl-1-phenylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;1-phenylisoquinoline
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1ccc2c(-c3[c-]cccc3)nccc2c1.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CCc1c[c-]c(-c2nccc3ccccc23)cc1.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C24H18N.C19H18N.2C17H14N.C16H12N.C15H10N.4C5H8O2.6Ir/c1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;1-19(2,3)16-9-10-17-15(13-16)11-12-20-18(17)14-7-5-4-6-8-14;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-2-13-7-9-15(10-8-13)17-16-6-4-3-5-14(16)11-12-18-17;1-12-6-8-14(9-7-12)16-15-5-3-2-4-13(15)10-11-17-16;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;4*1-4(6)3-5(2)7;;;;;;/h3-10,12-15H,1-2H3;4-7,9-13H,1-3H3;3-10H,1-2H3;3-9,11-12H,2H2,1H3;2-8,10-11H,1H3;1-7,9-11H;4*3,6H,1-2H3;;;;;;/q6*-1
• InChIKey: CALRBWVNSPXGQY-UHFFFAOYSA-N
• XLogP: 31.44
• TPSA: 226.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3021.69
LogP ≤ 5	31.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 6-tert-butyl-1-phenylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;1-phenylisoquinoline?

The IUPAC name of 6-tert-butyl-1-phenylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;1-phenylisoquinoline (CID 157131037) is 6-tert-butyl-1-phenylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;1-phenylisoquinoline.

What is the SMILES notation for 6-tert-butyl-1-phenylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;1-phenylisoquinoline?

The canonical SMILES for 6-tert-butyl-1-phenylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;1-phenylisoquinoline is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1ccc2c(-c3[c-]cccc3)nccc2c1.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CCc1c[c-]c(-c2nccc3ccccc23)cc1.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of 6-tert-butyl-1-phenylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;1-phenylisoquinoline?

The InChIKey is CALRBWVNSPXGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N.C19H18N.2C17H14N.C16H12N.C15H10N.4C5H8O2.6Ir/c1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;1-19(2,3)16-9-10-17-15(13-16)11-12-20-18(17)14-7-5-4-6-8-14;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-2-13-7-9-15(10-8-13)17-16-6-4-3-5-14(16)11-12-18-17;1-12-6-8-14(9-7-12)16-15-5-3-2-4-13(15)10-11-17-16;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;4*1-4(6)3-5(2)7;;;;;;/h3-10,12-15H,1-2H3;4-7,9-13H,1-3H3;3-10H,1-2H3;3-9,11-12H,2H2,1H3;2-8,10-11H,1H3;1-7,9-11H;4*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;.

What are the key properties of 6-tert-butyl-1-phenylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;1-phenylisoquinoline?

6-tert-butyl-1-phenylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;1-phenylisoquinoline has a molecular weight of 3021.69 g/mol, XLogP of 31.44, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-1-phenylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;1-phenylisoquinoline is sourced from PubChem (CID 157131037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).