(Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium

C38H48IrNO2- — CID 153320258

About (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium

(Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium (PubChem CID 153320258) has the molecular formula C38H48IrNO2- and a molecular weight of 743.02 g/mol. Its IUPAC name is (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium.

Molecular Properties

• Compound Name: (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium
• PubChem CID: 153320258
• Molecular Formula: C38H48IrNO2-
• Molecular Weight: 743.02 g/mol
• Exact Mass: 743.33
• IUPAC Name: (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium
• SMILES: CC(C)(C)C(=O)/C=C(\O)C12CC3CC(CC(C3)C1)C2.CCC(C)c1ccc2c(-c3[c-]c(C)cc(C)c3)nccc2c1.[Ir]
• InChI: InChI=1S/C21H22N.C17H26O2.Ir/c1-5-16(4)17-6-7-20-18(13-17)8-9-22-21(20)19-11-14(2)10-15(3)12-19;1-16(2,3)14(18)7-15(19)17-8-11-4-12(9-17)6-13(5-11)10-17;/h6-11,13,16H,5H2,1-4H3;7,11-13,19H,4-6,8-10H2,1-3H3;/q-1;;/b;15-7-
• InChIKey: PXZIKOWYCYHFAD-GISKFISRSA-N
• XLogP: 10.09
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.02
LogP ≤ 5	10.09
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 (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium?

The IUPAC name of (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium (CID 153320258) is (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium.

What is the SMILES notation for (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium?

The canonical SMILES for (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium is CC(C)(C)C(=O)/C=C(\O)C12CC3CC(CC(C3)C1)C2.CCC(C)c1ccc2c(-c3[c-]c(C)cc(C)c3)nccc2c1.[Ir].

What is the InChIKey of (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium?

The InChIKey is PXZIKOWYCYHFAD-GISKFISRSA-N. The full InChI is InChI=1S/C21H22N.C17H26O2.Ir/c1-5-16(4)17-6-7-20-18(13-17)8-9-22-21(20)19-11-14(2)10-15(3)12-19;1-16(2,3)14(18)7-15(19)17-8-11-4-12(9-17)6-13(5-11)10-17;/h6-11,13,16H,5H2,1-4H3;7,11-13,19H,4-6,8-10H2,1-3H3;/q-1;;/b;15-7-;.

What are the key properties of (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium?

(Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium has a molecular weight of 743.02 g/mol, XLogP of 10.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium is sourced from PubChem (CID 153320258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).