carbanylium;bis(2-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl [6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate)

C70H84N8O24P4 — CID 167658170

About carbanylium;bis(2-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl [6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate)

carbanylium;bis(2-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl [6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate) (PubChem CID 167658170) has the molecular formula C70H84N8O24P4 and a molecular weight of 1545.37 g/mol. Its IUPAC name is carbanylium;bis(2-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl [6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate).

Molecular Properties

• Compound Name: carbanylium;bis(2-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl [6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate)
• PubChem CID: 167658170
• Molecular Formula: C70H84N8O24P4
• Molecular Weight: 1545.37 g/mol
• Exact Mass: 1544.45
• IUPAC Name: carbanylium;bis(2-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl [6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate)
• SMILES: [C-]#[N+]c1ccc2c(c1)C(N1CCCC1=O)C(OP(=O)([O-])OCCOP(=O)(O)OC1C(N3CCCC3=O)c3cc(C#N)ccc3OC1(C)C)C(C)(C)O2.[C-]#[N+]c1ccc2c(c1)C(N1CCCC1=O)C(OP(=O)([O-])OCCOP(=O)(O)OC1C(N3CCCC3=O)c3cc(C#N)ccc3OC1(C)C)C(C)(C)O2.[CH3+].[CH3+]
• InChI: InChI=1S/2C34H40N4O12P2.2CH3/c2*1-33(2)31(29(37-14-6-8-27(37)39)23-18-21(20-35)10-12-25(23)47-33)49-51(41,42)45-16-17-46-52(43,44)50-32-30(38-15-7-9-28(38)40)24-19-22(36-5)11-13-26(24)48-34(32,3)4;;/h2*10-13,18-19,29-32H,6-9,14-17H2,1-4H3,(H,41,42)(H,43,44);2*1H3/q;;2*+1/p-2
• InChIKey: ROMQMPJWRPVVCX-UHFFFAOYSA-L
• XLogP: 10.60
• TPSA: 403.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1545.37
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanylium;bis(2-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl [6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate)?

The IUPAC name of carbanylium;bis(2-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl [6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate) (CID 167658170) is carbanylium;bis(2-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl [6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate).

What is the SMILES notation for carbanylium;bis(2-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl [6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate)?

The canonical SMILES for carbanylium;bis(2-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl [6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate) is [C-]#[N+]c1ccc2c(c1)C(N1CCCC1=O)C(OP(=O)([O-])OCCOP(=O)(O)OC1C(N3CCCC3=O)c3cc(C#N)ccc3OC1(C)C)C(C)(C)O2.[C-]#[N+]c1ccc2c(c1)C(N1CCCC1=O)C(OP(=O)([O-])OCCOP(=O)(O)OC1C(N3CCCC3=O)c3cc(C#N)ccc3OC1(C)C)C(C)(C)O2.[CH3+].[CH3+].

What is the InChIKey of carbanylium;bis(2-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl [6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate)?

The InChIKey is ROMQMPJWRPVVCX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C34H40N4O12P2.2CH3/c2*1-33(2)31(29(37-14-6-8-27(37)39)23-18-21(20-35)10-12-25(23)47-33)49-51(41,42)45-16-17-46-52(43,44)50-32-30(38-15-7-9-28(38)40)24-19-22(36-5)11-13-26(24)48-34(32,3)4;;/h2*10-13,18-19,29-32H,6-9,14-17H2,1-4H3,(H,41,42)(H,43,44);2*1H3/q;;2*+1/p-2.

What are the key properties of carbanylium;bis(2-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl [6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate)?

carbanylium;bis(2-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl [6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate) has a molecular weight of 1545.37 g/mol, XLogP of 10.60, 22 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for carbanylium;bis(2-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl [6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate) is sourced from PubChem (CID 167658170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).