2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;6-methyl-11H-isoindolo[2,1-a]quinolin-12-ium;7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;10-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium

C102H100Ir2N5O4+ — CID 158037382

About 2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;6-methyl-11H-isoindolo[2,1-a]quinolin-12-ium;7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;10-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium

2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;6-methyl-11H-isoindolo[2,1-a]quinolin-12-ium;7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;10-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium (PubChem CID 158037382) has the molecular formula C102H100Ir2N5O4+ and a molecular weight of 1844.39 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;6-methyl-11H-isoindolo[2,1-a]quinolin-12-ium;7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;10-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium.

Molecular Properties

• Compound Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;6-methyl-11H-isoindolo[2,1-a]quinolin-12-ium;7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;10-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium
• PubChem CID: 158037382
• Molecular Formula: C102H100Ir2N5O4+
• Molecular Weight: 1844.39 g/mol
• Exact Mass: 1844.70
• IUPAC Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;6-methyl-11H-isoindolo[2,1-a]quinolin-12-ium;7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;10-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCCCCCCCc1ccc2c(c1)C[n+]1ccc3ccccc3c1-2.Cc1[c-]c(-c2ccc3ccc(C)cc3n2)cc(C)c1.Cc1cc2ccccc2[n+]2c1-c1ccccc1C2.Cc1cc[c-]c(-c2ccc3ccc(C)cc3n2)c1.[Ir].[Ir].c1ccc2c(c1)C[n+]1ccc3ccccc3c1-2
• InChI: InChI=1S/C24H28N.C18H16N.2C17H14N.C16H12N.2C5H8O2.2Ir/c1-2-3-4-5-6-7-10-19-13-14-23-21(17-19)18-25-16-15-20-11-8-9-12-22(20)24(23)25;1-12-4-5-15-6-7-17(19-18(15)11-12)16-9-13(2)8-14(3)10-16;1-12-10-13-6-3-5-9-16(13)18-11-14-7-2-4-8-15(14)17(12)18;1-12-4-3-5-15(10-12)16-9-8-14-7-6-13(2)11-17(14)18-16;1-3-7-14-12(5-1)9-10-17-11-13-6-2-4-8-15(13)16(14)17;2*1-4(6)3-5(2)7;;/h8-9,11-17H,2-7,10,18H2,1H3;4-9,11H,1-3H3;2-10H,11H2,1H3;3-4,6-11H,1-2H3;1-10H,11H2;2*3,6H,1-2H3;;/q+1;-1;+1;-1;+1
• InChIKey: FFPSQRASMUQCEA-UHFFFAOYSA-N
• XLogP: 23.69
• TPSA: 112.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1844.39
LogP ≤ 5	23.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;6-methyl-11H-isoindolo[2,1-a]quinolin-12-ium;7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;10-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium?

The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;6-methyl-11H-isoindolo[2,1-a]quinolin-12-ium;7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;10-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium (CID 158037382) is 2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;6-methyl-11H-isoindolo[2,1-a]quinolin-12-ium;7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;10-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium.

What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;6-methyl-11H-isoindolo[2,1-a]quinolin-12-ium;7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;10-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium?

The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;6-methyl-11H-isoindolo[2,1-a]quinolin-12-ium;7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;10-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCCCCCCCc1ccc2c(c1)C[n+]1ccc3ccccc3c1-2.Cc1[c-]c(-c2ccc3ccc(C)cc3n2)cc(C)c1.Cc1cc2ccccc2[n+]2c1-c1ccccc1C2.Cc1cc[c-]c(-c2ccc3ccc(C)cc3n2)c1.[Ir].[Ir].c1ccc2c(c1)C[n+]1ccc3ccccc3c1-2.

What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;6-methyl-11H-isoindolo[2,1-a]quinolin-12-ium;7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;10-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium?

The InChIKey is FFPSQRASMUQCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N.C18H16N.2C17H14N.C16H12N.2C5H8O2.2Ir/c1-2-3-4-5-6-7-10-19-13-14-23-21(17-19)18-25-16-15-20-11-8-9-12-22(20)24(23)25;1-12-4-5-15-6-7-17(19-18(15)11-12)16-9-13(2)8-14(3)10-16;1-12-10-13-6-3-5-9-16(13)18-11-14-7-2-4-8-15(14)17(12)18;1-12-4-3-5-15(10-12)16-9-8-14-7-6-13(2)11-17(14)18-16;1-3-7-14-12(5-1)9-10-17-11-13-6-2-4-8-15(13)16(14)17;2*1-4(6)3-5(2)7;;/h8-9,11-17H,2-7,10,18H2,1H3;4-9,11H,1-3H3;2-10H,11H2,1H3;3-4,6-11H,1-2H3;1-10H,11H2;2*3,6H,1-2H3;;/q+1;-1;+1;-1;+1;;;;.

What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;6-methyl-11H-isoindolo[2,1-a]quinolin-12-ium;7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;10-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium?

2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;6-methyl-11H-isoindolo[2,1-a]quinolin-12-ium;7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;10-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium has a molecular weight of 1844.39 g/mol, XLogP of 23.69, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;bis(4-hydroxypent-3-en-2-one);bis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;6-methyl-11H-isoindolo[2,1-a]quinolin-12-ium;7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;10-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium is sourced from PubChem (CID 158037382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).