2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;iridium;7-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol

C29H36IrNO2- — CID 170527672

About 2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;iridium;7-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol

2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;iridium;7-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol (PubChem CID 170527672) has the molecular formula C29H36IrNO2- and a molecular weight of 622.83 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;iridium;7-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol.

Molecular Properties

• Compound Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;iridium;7-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol
• PubChem CID: 170527672
• Molecular Formula: C29H36IrNO2-
• Molecular Weight: 622.83 g/mol
• Exact Mass: 623.24
• IUPAC Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;iridium;7-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol
• SMILES: CC1CCCC2CCC(O)C2C1O.Cc1[c-]c(-c2ccc3ccc(C)cc3n2)cc(C)c1.[Ir]
• InChI: InChI=1S/C18H16N.C11H20O2.Ir/c1-12-4-5-15-6-7-17(19-18(15)11-12)16-9-13(2)8-14(3)10-16;1-7-3-2-4-8-5-6-9(12)10(8)11(7)13;/h4-9,11H,1-3H3;7-13H,2-6H2,1H3;/q-1
• InChIKey: UYWFHYWAJYPMJV-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.83
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;iridium;7-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol?

The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;iridium;7-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol (CID 170527672) is 2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;iridium;7-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol.

What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;iridium;7-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol?

The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;iridium;7-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol is CC1CCCC2CCC(O)C2C1O.Cc1[c-]c(-c2ccc3ccc(C)cc3n2)cc(C)c1.[Ir].

What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;iridium;7-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol?

The InChIKey is UYWFHYWAJYPMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N.C11H20O2.Ir/c1-12-4-5-15-6-7-17(19-18(15)11-12)16-9-13(2)8-14(3)10-16;1-7-3-2-4-8-5-6-9(12)10(8)11(7)13;/h4-9,11H,1-3H3;7-13H,2-6H2,1H3;/q-1;;.

What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;iridium;7-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol?

2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;iridium;7-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol has a molecular weight of 622.83 g/mol, XLogP of 6.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;iridium;7-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol is sourced from PubChem (CID 170527672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).