[4-[dimorpholin-4-yl-(4-nitrophenyl)imino-λ5-phosphanyl]-1-methylpyrrol-2-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane

C27H41N7O6P2S — CID 5113611

About [4-[dimorpholin-4-yl-(4-nitrophenyl)imino-λ5-phosphanyl]-1-methylpyrrol-2-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane

[4-[dimorpholin-4-yl-(4-nitrophenyl)imino-λ5-phosphanyl]-1-methylpyrrol-2-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane (PubChem CID 5113611) has the molecular formula C27H41N7O6P2S and a molecular weight of 653.68 g/mol. Its IUPAC name is [4-[dimorpholin-4-yl-(4-nitrophenyl)imino-λ5-phosphanyl]-1-methylpyrrol-2-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: [4-[dimorpholin-4-yl-(4-nitrophenyl)imino-λ5-phosphanyl]-1-methylpyrrol-2-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
• PubChem CID: 5113611
• Molecular Formula: C27H41N7O6P2S
• Molecular Weight: 653.68 g/mol
• Exact Mass: 653.23
• IUPAC Name: [4-[dimorpholin-4-yl-(4-nitrophenyl)imino-λ5-phosphanyl]-1-methylpyrrol-2-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
• SMILES: Cn1cc(P(=Nc2ccc([N+](=O)[O-])cc2)(N2CCOCC2)N2CCOCC2)cc1P(=S)(N1CCOCC1)N1CCOCC1
• InChI: InChI=1S/C27H41N7O6P2S/c1-29-23-26(22-27(29)42(43,32-10-18-39-19-11-32)33-12-20-40-21-13-33)41(30-6-14-37-15-7-30,31-8-16-38-17-9-31)28-24-2-4-25(5-3-24)34(35)36/h2-5,22-23H,6-21H2,1H3
• InChIKey: RPULIFOERAYWJD-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 110.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.68
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[dimorpholin-4-yl-(4-nitrophenyl)imino-λ5-phosphanyl]-1-methylpyrrol-2-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?

The IUPAC name of [4-[dimorpholin-4-yl-(4-nitrophenyl)imino-λ5-phosphanyl]-1-methylpyrrol-2-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane (CID 5113611) is [4-[dimorpholin-4-yl-(4-nitrophenyl)imino-λ5-phosphanyl]-1-methylpyrrol-2-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane.

What is the SMILES notation for [4-[dimorpholin-4-yl-(4-nitrophenyl)imino-λ5-phosphanyl]-1-methylpyrrol-2-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?

The canonical SMILES for [4-[dimorpholin-4-yl-(4-nitrophenyl)imino-λ5-phosphanyl]-1-methylpyrrol-2-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane is Cn1cc(P(=Nc2ccc([N+](=O)[O-])cc2)(N2CCOCC2)N2CCOCC2)cc1P(=S)(N1CCOCC1)N1CCOCC1.

What is the InChIKey of [4-[dimorpholin-4-yl-(4-nitrophenyl)imino-λ5-phosphanyl]-1-methylpyrrol-2-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?

The InChIKey is RPULIFOERAYWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O6P2S/c1-29-23-26(22-27(29)42(43,32-10-18-39-19-11-32)33-12-20-40-21-13-33)41(30-6-14-37-15-7-30,31-8-16-38-17-9-31)28-24-2-4-25(5-3-24)34(35)36/h2-5,22-23H,6-21H2,1H3.

What are the key properties of [4-[dimorpholin-4-yl-(4-nitrophenyl)imino-λ5-phosphanyl]-1-methylpyrrol-2-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?

[4-[dimorpholin-4-yl-(4-nitrophenyl)imino-λ5-phosphanyl]-1-methylpyrrol-2-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane has a molecular weight of 653.68 g/mol, XLogP of 2.19, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[dimorpholin-4-yl-(4-nitrophenyl)imino-λ5-phosphanyl]-1-methylpyrrol-2-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 5113611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).