2-(3,5-dimethylbenzene-6-id-1-yl)-6,7-dimethylquinoline;1-(3,4-dimethylbenzene-6-id-1-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methyl-1H-naphthalen-1-id-2-yl)pyridine;1-phenyl-5H-cyclopenta[c]pyridine

C115H112Ir5N5O10-5 — CID 157221840

About 2-(3,5-dimethylbenzene-6-id-1-yl)-6,7-dimethylquinoline;1-(3,4-dimethylbenzene-6-id-1-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methyl-1H-naphthalen-1-id-2-yl)pyridine;1-phenyl-5H-cyclopenta[c]pyridine

2-(3,5-dimethylbenzene-6-id-1-yl)-6,7-dimethylquinoline;1-(3,4-dimethylbenzene-6-id-1-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methyl-1H-naphthalen-1-id-2-yl)pyridine;1-phenyl-5H-cyclopenta[c]pyridine (PubChem CID 157221840) has the molecular formula C115H112Ir5N5O10-5 and a molecular weight of 2685.27 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-6,7-dimethylquinoline;1-(3,4-dimethylbenzene-6-id-1-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methyl-1H-naphthalen-1-id-2-yl)pyridine;1-phenyl-5H-cyclopenta[c]pyridine.

Molecular Properties

• Compound Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-6,7-dimethylquinoline;1-(3,4-dimethylbenzene-6-id-1-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methyl-1H-naphthalen-1-id-2-yl)pyridine;1-phenyl-5H-cyclopenta[c]pyridine
• PubChem CID: 157221840
• Molecular Formula: C115H112Ir5N5O10-5
• Molecular Weight: 2685.27 g/mol
• Exact Mass: 2687.66
• IUPAC Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-6,7-dimethylquinoline;1-(3,4-dimethylbenzene-6-id-1-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methyl-1H-naphthalen-1-id-2-yl)pyridine;1-phenyl-5H-cyclopenta[c]pyridine
• 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(=O)C=C(C)O.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.Cc1[c-]c(-c2ccc3cc(C)c(C)cc3n2)cc(C)c1.Cc1c[c-]c(-c2nccc3ccccc23)cc1C.Cc1cc2ccccc2[c-]c1-c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2c1C=CC2
• InChI: InChI=1S/C24H18N.C19H18N.C17H14N.C16H12N.C14H10N.5C5H8O2.5Ir/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;1-12-7-13(2)9-17(8-12)18-6-5-16-10-14(3)15(4)11-19(16)20-18;1-12-7-8-15(11-13(12)2)17-16-6-4-3-5-14(16)9-10-18-17;1-12-10-13-6-2-3-7-14(13)11-15(12)16-8-4-5-9-17-16;1-2-5-12(6-3-1)14-13-8-4-7-11(13)9-10-15-14;5*1-4(6)3-5(2)7;;;;;/h3-10,12-15H,1-2H3;5-8,10-11H,1-4H3;3-7,9-11H,1-2H3;2-10H,1H3;1-5,8-10H,7H2;5*3,6H,1-2H3;;;;;/q5*-1
• InChIKey: KUBGECQCTJCXRZ-UHFFFAOYSA-N
• XLogP: 27.56
• TPSA: 250.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2685.27
LogP ≤ 5	27.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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 2-(3,5-dimethylbenzene-6-id-1-yl)-6,7-dimethylquinoline;1-(3,4-dimethylbenzene-6-id-1-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methyl-1H-naphthalen-1-id-2-yl)pyridine;1-phenyl-5H-cyclopenta[c]pyridine?

The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-6,7-dimethylquinoline;1-(3,4-dimethylbenzene-6-id-1-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methyl-1H-naphthalen-1-id-2-yl)pyridine;1-phenyl-5H-cyclopenta[c]pyridine (CID 157221840) is 2-(3,5-dimethylbenzene-6-id-1-yl)-6,7-dimethylquinoline;1-(3,4-dimethylbenzene-6-id-1-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methyl-1H-naphthalen-1-id-2-yl)pyridine;1-phenyl-5H-cyclopenta[c]pyridine.

What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-6,7-dimethylquinoline;1-(3,4-dimethylbenzene-6-id-1-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methyl-1H-naphthalen-1-id-2-yl)pyridine;1-phenyl-5H-cyclopenta[c]pyridine?

The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-6,7-dimethylquinoline;1-(3,4-dimethylbenzene-6-id-1-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methyl-1H-naphthalen-1-id-2-yl)pyridine;1-phenyl-5H-cyclopenta[c]pyridine 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(=O)C=C(C)O.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.Cc1[c-]c(-c2ccc3cc(C)c(C)cc3n2)cc(C)c1.Cc1c[c-]c(-c2nccc3ccccc23)cc1C.Cc1cc2ccccc2[c-]c1-c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2c1C=CC2.

What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-6,7-dimethylquinoline;1-(3,4-dimethylbenzene-6-id-1-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methyl-1H-naphthalen-1-id-2-yl)pyridine;1-phenyl-5H-cyclopenta[c]pyridine?

The InChIKey is KUBGECQCTJCXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N.C19H18N.C17H14N.C16H12N.C14H10N.5C5H8O2.5Ir/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;1-12-7-13(2)9-17(8-12)18-6-5-16-10-14(3)15(4)11-19(16)20-18;1-12-7-8-15(11-13(12)2)17-16-6-4-3-5-14(16)9-10-18-17;1-12-10-13-6-2-3-7-14(13)11-15(12)16-8-4-5-9-17-16;1-2-5-12(6-3-1)14-13-8-4-7-11(13)9-10-15-14;5*1-4(6)3-5(2)7;;;;;/h3-10,12-15H,1-2H3;5-8,10-11H,1-4H3;3-7,9-11H,1-2H3;2-10H,1H3;1-5,8-10H,7H2;5*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;.

What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-6,7-dimethylquinoline;1-(3,4-dimethylbenzene-6-id-1-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methyl-1H-naphthalen-1-id-2-yl)pyridine;1-phenyl-5H-cyclopenta[c]pyridine?

2-(3,5-dimethylbenzene-6-id-1-yl)-6,7-dimethylquinoline;1-(3,4-dimethylbenzene-6-id-1-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methyl-1H-naphthalen-1-id-2-yl)pyridine;1-phenyl-5H-cyclopenta[c]pyridine has a molecular weight of 2685.27 g/mol, XLogP of 27.56, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylbenzene-6-id-1-yl)-6,7-dimethylquinoline;1-(3,4-dimethylbenzene-6-id-1-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methyl-1H-naphthalen-1-id-2-yl)pyridine;1-phenyl-5H-cyclopenta[c]pyridine is sourced from PubChem (CID 157221840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).