(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[4-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinolin-6-yl]silane

C43H50IrNO2Si- — CID 156675948

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[4-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinolin-6-yl]silane

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[4-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinolin-6-yl]silane (PubChem CID 156675948) has the molecular formula C43H50IrNO2Si- and a molecular weight of 833.18 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[4-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinolin-6-yl]silane.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[4-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinolin-6-yl]silane
• PubChem CID: 156675948
• Molecular Formula: C43H50IrNO2Si-
• Molecular Weight: 833.18 g/mol
• Exact Mass: 833.32
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[4-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinolin-6-yl]silane
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Si](C)(C)c1ccc2nc(-c3[c-]ccc(-c4ccccc4)c3)cc(-c3ccccc3)c2c1.[Ir]
• InChI: InChI=1S/C30H26NSi.C13H24O2.Ir/c1-32(2,3)26-17-18-29-28(20-26)27(23-13-8-5-9-14-23)21-30(31-29)25-16-10-15-24(19-25)22-11-6-4-7-12-22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-15,17-21H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: IBHVLDQRDVHWRT-DZTQYQPZSA-N
• XLogP: 11.45
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.18
LogP ≤ 5	11.45
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': '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;iridium;trimethyl-[4-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinolin-6-yl]silane?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[4-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinolin-6-yl]silane (CID 156675948) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[4-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinolin-6-yl]silane.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[4-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinolin-6-yl]silane?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[4-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinolin-6-yl]silane is CCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Si](C)(C)c1ccc2nc(-c3[c-]ccc(-c4ccccc4)c3)cc(-c3ccccc3)c2c1.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[4-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinolin-6-yl]silane?

The InChIKey is IBHVLDQRDVHWRT-DZTQYQPZSA-N. The full InChI is InChI=1S/C30H26NSi.C13H24O2.Ir/c1-32(2,3)26-17-18-29-28(20-26)27(23-13-8-5-9-14-23)21-30(31-29)25-16-10-15-24(19-25)22-11-6-4-7-12-22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-15,17-21H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[4-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinolin-6-yl]silane?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[4-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinolin-6-yl]silane has a molecular weight of 833.18 g/mol, XLogP of 11.45, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[4-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinolin-6-yl]silane is sourced from PubChem (CID 156675948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).