carbanide;ethane;N-[2-methyl-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylsulfanylacetamide;yttrium

C39H46N2O2PS2Y- — CID 158493818

About carbanide;ethane;N-[2-methyl-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylsulfanylacetamide;yttrium

carbanide;ethane;N-[2-methyl-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylsulfanylacetamide;yttrium (PubChem CID 158493818) has the molecular formula C39H46N2O2PS2Y- and a molecular weight of 758.82 g/mol. Its IUPAC name is carbanide;ethane;N-[2-methyl-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylsulfanylacetamide;yttrium.

Molecular Properties

• Compound Name: carbanide;ethane;N-[2-methyl-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylsulfanylacetamide;yttrium
• PubChem CID: 158493818
• Molecular Formula: C39H46N2O2PS2Y-
• Molecular Weight: 758.82 g/mol
• Exact Mass: 758.18
• IUPAC Name: carbanide;ethane;N-[2-methyl-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylsulfanylacetamide;yttrium
• SMILES: CC.CC.CC1=C(C=P(c2ccccc2)(c2ccccc2)c2ccccc2)CSC2C(NC(=O)CSc3ccccc3)C(=O)N12.[CH3-].[Y]
• InChI: InChI=1S/C34H31N2O2PS2.2C2H6.CH3.Y/c1-25-26(23-41-34-32(33(38)36(25)34)35-31(37)24-40-30-20-12-5-13-21-30)22-39(27-14-6-2-7-15-27,28-16-8-3-9-17-28)29-18-10-4-11-19-29;2*1-2;;/h2-22,32,34H,23-24H2,1H3,(H,35,37);2*1-2H3;1H3;/q;;;-1
• InChIKey: GOYLZNXAKNUIFV-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.82
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;ethane;N-[2-methyl-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylsulfanylacetamide;yttrium?

The IUPAC name of carbanide;ethane;N-[2-methyl-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylsulfanylacetamide;yttrium (CID 158493818) is carbanide;ethane;N-[2-methyl-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylsulfanylacetamide;yttrium.

What is the SMILES notation for carbanide;ethane;N-[2-methyl-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylsulfanylacetamide;yttrium?

The canonical SMILES for carbanide;ethane;N-[2-methyl-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylsulfanylacetamide;yttrium is CC.CC.CC1=C(C=P(c2ccccc2)(c2ccccc2)c2ccccc2)CSC2C(NC(=O)CSc3ccccc3)C(=O)N12.[CH3-].[Y].

What is the InChIKey of carbanide;ethane;N-[2-methyl-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylsulfanylacetamide;yttrium?

The InChIKey is GOYLZNXAKNUIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N2O2PS2.2C2H6.CH3.Y/c1-25-26(23-41-34-32(33(38)36(25)34)35-31(37)24-40-30-20-12-5-13-21-30)22-39(27-14-6-2-7-15-27,28-16-8-3-9-17-28)29-18-10-4-11-19-29;2*1-2;;/h2-22,32,34H,23-24H2,1H3,(H,35,37);2*1-2H3;1H3;/q;;;-1;.

What are the key properties of carbanide;ethane;N-[2-methyl-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylsulfanylacetamide;yttrium?

carbanide;ethane;N-[2-methyl-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylsulfanylacetamide;yttrium has a molecular weight of 758.82 g/mol, XLogP of 7.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;ethane;N-[2-methyl-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylsulfanylacetamide;yttrium is sourced from PubChem (CID 158493818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).