(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium

C53H68IrN2O2Si2-2 — CID 155638334

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium (PubChem CID 155638334) has the molecular formula C53H68IrN2O2Si2-2 and a molecular weight of 1013.53 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium
• PubChem CID: 155638334
• Molecular Formula: C53H68IrN2O2Si2-2
• Molecular Weight: 1013.53 g/mol
• Exact Mass: 1013.45
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc([Si](C)(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc([Si](C)(C)C)ccc23)cc(C)c1.[Ir]
• InChI: InChI=1S/2C20H22NSi.C13H24O2.Ir/c2*1-14-10-15(2)12-17(11-14)20-19-7-6-18(22(3,4)5)13-16(19)8-9-21-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2*6-11,13H,1-5H3;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-
• InChIKey: VBYSKMDHNQEEGB-QPQRVQKTSA-N
• XLogP: 13.60
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.53
LogP ≤ 5	13.60
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium (CID 155638334) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc([Si](C)(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc([Si](C)(C)C)ccc23)cc(C)c1.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium?

The InChIKey is VBYSKMDHNQEEGB-QPQRVQKTSA-N. The full InChI is InChI=1S/2C20H22NSi.C13H24O2.Ir/c2*1-14-10-15(2)12-17(11-14)20-19-7-6-18(22(3,4)5)13-16(19)8-9-21-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2*6-11,13H,1-5H3;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-;.

What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium has a molecular weight of 1013.53 g/mol, XLogP of 13.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium is sourced from PubChem (CID 155638334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).