1-(3,5-dimethylbenzene-6-id-1-yl)-4,5,8-trimethylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

C37H46IrNO2- — CID 162451975

About 1-(3,5-dimethylbenzene-6-id-1-yl)-4,5,8-trimethylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

1-(3,5-dimethylbenzene-6-id-1-yl)-4,5,8-trimethylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (PubChem CID 162451975) has the molecular formula C37H46IrNO2- and a molecular weight of 729.00 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)-4,5,8-trimethylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 1-(3,5-dimethylbenzene-6-id-1-yl)-4,5,8-trimethylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
• PubChem CID: 162451975
• Molecular Formula: C37H46IrNO2-
• Molecular Weight: 729.00 g/mol
• Exact Mass: 729.32
• IUPAC Name: 1-(3,5-dimethylbenzene-6-id-1-yl)-4,5,8-trimethylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
• SMILES: CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(-c2ncc(C)c3c(C)cc4cc(C)ccc4c23)cc(C)c1.[Ir]
• InChI: InChI=1S/C24H22N.C13H24O2.Ir/c1-14-6-7-21-19(9-14)12-17(4)22-18(5)13-25-24(23(21)22)20-10-15(2)8-16(3)11-20;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h6-10,12-13H,1-5H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-
• InChIKey: NRUDTJPZSHZEHQ-MEILSSRFSA-N
• XLogP: 10.26
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.00
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-4,5,8-trimethylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-4,5,8-trimethylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (CID 162451975) is 1-(3,5-dimethylbenzene-6-id-1-yl)-4,5,8-trimethylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.

What is the SMILES notation for 1-(3,5-dimethylbenzene-6-id-1-yl)-4,5,8-trimethylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The canonical SMILES for 1-(3,5-dimethylbenzene-6-id-1-yl)-4,5,8-trimethylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(-c2ncc(C)c3c(C)cc4cc(C)ccc4c23)cc(C)c1.[Ir].

What is the InChIKey of 1-(3,5-dimethylbenzene-6-id-1-yl)-4,5,8-trimethylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The InChIKey is NRUDTJPZSHZEHQ-MEILSSRFSA-N. The full InChI is InChI=1S/C24H22N.C13H24O2.Ir/c1-14-6-7-21-19(9-14)12-17(4)22-18(5)13-25-24(23(21)22)20-10-15(2)8-16(3)11-20;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h6-10,12-13H,1-5H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;.

What are the key properties of 1-(3,5-dimethylbenzene-6-id-1-yl)-4,5,8-trimethylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

1-(3,5-dimethylbenzene-6-id-1-yl)-4,5,8-trimethylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium has a molecular weight of 729.00 g/mol, XLogP of 10.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylbenzene-6-id-1-yl)-4,5,8-trimethylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is sourced from PubChem (CID 162451975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).