2-(3,4-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methoxybenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3-methylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline

C102H96Ir4N8O9-4 — CID 160715758

About 2-(3,4-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methoxybenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3-methylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline

2-(3,4-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methoxybenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3-methylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline (PubChem CID 160715758) has the molecular formula C102H96Ir4N8O9-4 and a molecular weight of 2346.80 g/mol. Its IUPAC name is 2-(3,4-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methoxybenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3-methylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline.

Molecular Properties

• Compound Name: 2-(3,4-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methoxybenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3-methylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline
• PubChem CID: 160715758
• Molecular Formula: C102H96Ir4N8O9-4
• Molecular Weight: 2346.80 g/mol
• Exact Mass: 2348.58
• IUPAC Name: 2-(3,4-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methoxybenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3-methylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline
• 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.COc1cc[c-]c(-c2ccc3cc(-n4cccc4)ccc3n2)c1.Cc1[c-]c(-c2ccc3cc(-n4cccc4)ccc3n2)cc(C)c1.Cc1c[c-]c(-c2ccc3cc(-n4cccc4)ccc3n2)cc1C.Cc1cc[c-]c(-c2ccc3cc(-n4cccc4)ccc3n2)c1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/2C21H17N2.C20H15N2O.C20H15N2.4C5H8O2.4Ir/c1-15-11-16(2)13-18(12-15)21-7-5-17-14-19(6-8-20(17)22-21)23-9-3-4-10-23;1-15-5-6-17(13-16(15)2)20-9-7-18-14-19(8-10-21(18)22-20)23-11-3-4-12-23;1-23-18-6-4-5-15(14-18)19-9-7-16-13-17(8-10-20(16)21-19)22-11-2-3-12-22;1-15-5-4-6-16(13-15)19-9-7-17-14-18(8-10-20(17)21-19)22-11-2-3-12-22;4*1-4(6)3-5(2)7;;;;/h3-12,14H,1-2H3;3-5,7-14H,1-2H3;2-4,6-14H,1H3;2-5,7-14H,1H3;4*3,6H,1-2H3;;;;/q4*-1
• InChIKey: IYSMXYPAOYVYIN-UHFFFAOYSA-N
• XLogP: 23.66
• TPSA: 229.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2346.80
LogP ≤ 5	23.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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-(3,4-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methoxybenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3-methylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline?

The IUPAC name of 2-(3,4-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methoxybenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3-methylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline (CID 160715758) is 2-(3,4-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methoxybenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3-methylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline.

What is the SMILES notation for 2-(3,4-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methoxybenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3-methylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline?

The canonical SMILES for 2-(3,4-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methoxybenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3-methylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline 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.COc1cc[c-]c(-c2ccc3cc(-n4cccc4)ccc3n2)c1.Cc1[c-]c(-c2ccc3cc(-n4cccc4)ccc3n2)cc(C)c1.Cc1c[c-]c(-c2ccc3cc(-n4cccc4)ccc3n2)cc1C.Cc1cc[c-]c(-c2ccc3cc(-n4cccc4)ccc3n2)c1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 2-(3,4-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methoxybenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3-methylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline?

The InChIKey is IYSMXYPAOYVYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H17N2.C20H15N2O.C20H15N2.4C5H8O2.4Ir/c1-15-11-16(2)13-18(12-15)21-7-5-17-14-19(6-8-20(17)22-21)23-9-3-4-10-23;1-15-5-6-17(13-16(15)2)20-9-7-18-14-19(8-10-21(18)22-20)23-11-3-4-12-23;1-23-18-6-4-5-15(14-18)19-9-7-16-13-17(8-10-20(16)21-19)22-11-2-3-12-22;1-15-5-4-6-16(13-15)19-9-7-17-14-18(8-10-20(17)21-19)22-11-2-3-12-22;4*1-4(6)3-5(2)7;;;;/h3-12,14H,1-2H3;3-5,7-14H,1-2H3;2-4,6-14H,1H3;2-5,7-14H,1H3;4*3,6H,1-2H3;;;;/q4*-1;;;;;;;;.

What are the key properties of 2-(3,4-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methoxybenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3-methylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline?

2-(3,4-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methoxybenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3-methylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline has a molecular weight of 2346.80 g/mol, XLogP of 23.66, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methoxybenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3-methylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline is sourced from PubChem (CID 160715758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).