bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethyl-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C57H72IrN2O2-2 — CID 162459312

About bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethyl-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethyl-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 162459312) has the molecular formula C57H72IrN2O2-2 and a molecular weight of 1013.46 g/mol. Its IUPAC name is bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethyl-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethyl-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 162459312
• Molecular Formula: C57H72IrN2O2-2
• Molecular Weight: 1013.46 g/mol
• Exact Mass: 1013.55
• IUPAC Name: bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethyl-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2cc(C)c(C(C)C)c(C)c2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2cc(C)c(C(C)C)c(C)c2c1[2H].[Ir]
• InChI: InChI=1S/2C22H24N.C13H24O2.Ir/c2*1-13(2)21-16(5)12-20-19(17(21)6)7-8-23-22(20)18-10-14(3)9-15(4)11-18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2*7-10,12-13H,1-6H3;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-;/i2*7D,8D
• InChIKey: VCWREUPDHGCADC-WPDKXQGPSA-N
• XLogP: 15.99
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.46
LogP ≤ 5	15.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethyl-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethyl-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 162459312) is bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethyl-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethyl-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethyl-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2cc(C)c(C(C)C)c(C)c2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2cc(C)c(C(C)C)c(C)c2c1[2H].[Ir].

What is the InChIKey of bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethyl-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is VCWREUPDHGCADC-WPDKXQGPSA-N. The full InChI is InChI=1S/2C22H24N.C13H24O2.Ir/c2*1-13(2)21-16(5)12-20-19(17(21)6)7-8-23-22(20)18-10-14(3)9-15(4)11-18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2*7-10,12-13H,1-6H3;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-;/i2*7D,8D;;.

What are the key properties of bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethyl-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethyl-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 1013.46 g/mol, XLogP of 15.99, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethyl-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 162459312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).