6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C35H48IrNO2- — CID 153437034

About 6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 153437034) has the molecular formula C35H48IrNO2- and a molecular weight of 706.99 g/mol. Its IUPAC name is 6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

• Compound Name: 6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
• PubChem CID: 153437034
• Molecular Formula: C35H48IrNO2-
• Molecular Weight: 706.99 g/mol
• Exact Mass: 707.33
• IUPAC Name: 6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
• SMILES: CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CCC(C)c1cc2ccnc(-c3[c-]c(C)cc(C)c3)c2cc1C(C)C.[Ir]
• InChI: InChI=1S/C24H28N.C11H20O2.Ir/c1-7-18(6)22-13-19-8-9-25-24(23(19)14-21(22)15(2)3)20-11-16(4)10-17(5)12-20;1-10(2,3)8(12)7-9(13)11(4,5)6;/h8-11,13-15,18H,7H2,1-6H3;7,12H,1-6H3;/q-1;;/b;8-7-
• InChIKey: VIIRPRXXOARJBF-HXIBTQJOSA-N
• XLogP: 10.04
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.99
LogP ≤ 5	10.04
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'}

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The IUPAC name of 6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 153437034) is 6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

What is the SMILES notation for 6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The canonical SMILES for 6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CCC(C)c1cc2ccnc(-c3[c-]c(C)cc(C)c3)c2cc1C(C)C.[Ir].

What is the InChIKey of 6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The InChIKey is VIIRPRXXOARJBF-HXIBTQJOSA-N. The full InChI is InChI=1S/C24H28N.C11H20O2.Ir/c1-7-18(6)22-13-19-8-9-25-24(23(19)14-21(22)15(2)3)20-11-16(4)10-17(5)12-20;1-10(2,3)8(12)7-9(13)11(4,5)6;/h8-11,13-15,18H,7H2,1-6H3;7,12H,1-6H3;/q-1;;/b;8-7-;.

What are the key properties of 6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 706.99 g/mol, XLogP of 10.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 153437034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).