(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2-[4-(trideuteriomethyl)phenyl]thieno[3,2-c]pyridine;iridium

C35H42IrNO2S- — CID 155626643

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2-[4-(trideuteriomethyl)phenyl]thieno[3,2-c]pyridine;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2-[4-(trideuteriomethyl)phenyl]thieno[3,2-c]pyridine;iridium (PubChem CID 155626643) has the molecular formula C35H42IrNO2S- and a molecular weight of 736.03 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2-[4-(trideuteriomethyl)phenyl]thieno[3,2-c]pyridine;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2-[4-(trideuteriomethyl)phenyl]thieno[3,2-c]pyridine;iridium
• PubChem CID: 155626643
• Molecular Formula: C35H42IrNO2S-
• Molecular Weight: 736.03 g/mol
• Exact Mass: 736.28
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2-[4-(trideuteriomethyl)phenyl]thieno[3,2-c]pyridine;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])([2H])c1ccc(-c2cc3cnc(-c4[c-]c(C)cc(C)c4)cc3s2)cc1.[Ir]
• InChI: InChI=1S/C22H18NS.C13H24O2.Ir/c1-14-4-6-17(7-5-14)21-11-19-13-23-20(12-22(19)24-21)18-9-15(2)8-16(3)10-18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-9,11-13H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i1D3
• InChIKey: ZXMCRSRIOCCGEN-BUJHVGHTSA-N
• XLogP: 10.22
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.03
LogP ≤ 5	10.22
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 (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2-[4-(trideuteriomethyl)phenyl]thieno[3,2-c]pyridine;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2-[4-(trideuteriomethyl)phenyl]thieno[3,2-c]pyridine;iridium (CID 155626643) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2-[4-(trideuteriomethyl)phenyl]thieno[3,2-c]pyridine;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2-[4-(trideuteriomethyl)phenyl]thieno[3,2-c]pyridine;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2-[4-(trideuteriomethyl)phenyl]thieno[3,2-c]pyridine;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])([2H])c1ccc(-c2cc3cnc(-c4[c-]c(C)cc(C)c4)cc3s2)cc1.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2-[4-(trideuteriomethyl)phenyl]thieno[3,2-c]pyridine;iridium?

The InChIKey is ZXMCRSRIOCCGEN-BUJHVGHTSA-N. The full InChI is InChI=1S/C22H18NS.C13H24O2.Ir/c1-14-4-6-17(7-5-14)21-11-19-13-23-20(12-22(19)24-21)18-9-15(2)8-16(3)10-18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-9,11-13H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i1D3;;.

What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2-[4-(trideuteriomethyl)phenyl]thieno[3,2-c]pyridine;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2-[4-(trideuteriomethyl)phenyl]thieno[3,2-c]pyridine;iridium has a molecular weight of 736.03 g/mol, XLogP of 10.22, 10 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;6-(3,5-dimethylbenzene-6-id-1-yl)-2-[4-(trideuteriomethyl)phenyl]thieno[3,2-c]pyridine;iridium is sourced from PubChem (CID 155626643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).