[1,3-dimethoxy-2-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]prop-2-enylidene]vanadium;ethane;methylaminomethylidenetungsten

C26H34N2O5VW-2 — CID 166167870

About [1,3-dimethoxy-2-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]prop-2-enylidene]vanadium;ethane;methylaminomethylidenetungsten

[1,3-dimethoxy-2-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]prop-2-enylidene]vanadium;ethane;methylaminomethylidenetungsten (PubChem CID 166167870) has the molecular formula C26H34N2O5VW-2 and a molecular weight of 689.35 g/mol. Its IUPAC name is [1,3-dimethoxy-2-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]prop-2-enylidene]vanadium;ethane;methylaminomethylidenetungsten.

Molecular Properties

• Compound Name: [1,3-dimethoxy-2-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]prop-2-enylidene]vanadium;ethane;methylaminomethylidenetungsten
• PubChem CID: 166167870
• Molecular Formula: C26H34N2O5VW-2
• Molecular Weight: 689.35 g/mol
• Exact Mass: 689.14
• IUPAC Name: [1,3-dimethoxy-2-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]prop-2-enylidene]vanadium;ethane;methylaminomethylidenetungsten
• SMILES: CC.CN[C-]=[W].CO/[C-]=C(\NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1)C(=[V])OC
• InChI: InChI=1S/C22H24NO5.C2H4N.C2H6.V.W/c1-14-10-15-8-9-22(2,3)17(15)11-19(14)28-20-7-6-18(27-20)21(24)23-16(12-25-4)13-26-5;1-3-2;1-2;;/h6-7,10-11H,8-9H2,1-5H3,(H,23,24);3H,1H3;1-2H3;;/q2*-1
• InChIKey: YMXYYIZAJROQMS-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 81.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.35
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1,3-dimethoxy-2-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]prop-2-enylidene]vanadium;ethane;methylaminomethylidenetungsten?

The IUPAC name of [1,3-dimethoxy-2-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]prop-2-enylidene]vanadium;ethane;methylaminomethylidenetungsten (CID 166167870) is [1,3-dimethoxy-2-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]prop-2-enylidene]vanadium;ethane;methylaminomethylidenetungsten.

What is the SMILES notation for [1,3-dimethoxy-2-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]prop-2-enylidene]vanadium;ethane;methylaminomethylidenetungsten?

The canonical SMILES for [1,3-dimethoxy-2-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]prop-2-enylidene]vanadium;ethane;methylaminomethylidenetungsten is CC.CN[C-]=[W].CO/[C-]=C(\NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1)C(=[V])OC.

What is the InChIKey of [1,3-dimethoxy-2-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]prop-2-enylidene]vanadium;ethane;methylaminomethylidenetungsten?

The InChIKey is YMXYYIZAJROQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24NO5.C2H4N.C2H6.V.W/c1-14-10-15-8-9-22(2,3)17(15)11-19(14)28-20-7-6-18(27-20)21(24)23-16(12-25-4)13-26-5;1-3-2;1-2;;/h6-7,10-11H,8-9H2,1-5H3,(H,23,24);3H,1H3;1-2H3;;/q2*-1;;;.

What are the key properties of [1,3-dimethoxy-2-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]prop-2-enylidene]vanadium;ethane;methylaminomethylidenetungsten?

[1,3-dimethoxy-2-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]prop-2-enylidene]vanadium;ethane;methylaminomethylidenetungsten has a molecular weight of 689.35 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1,3-dimethoxy-2-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]prop-2-enylidene]vanadium;ethane;methylaminomethylidenetungsten is sourced from PubChem (CID 166167870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).