(5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate

C41H18F6N8O12 — CID 161473883

About (5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate

(5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 161473883) has the molecular formula C41H18F6N8O12 and a molecular weight of 928.63 g/mol. Its IUPAC name is (5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: (5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 161473883
• Molecular Formula: C41H18F6N8O12
• Molecular Weight: 928.63 g/mol
• Exact Mass: 928.09
• IUPAC Name: (5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: O=C(Oc1ncc([N+](=O)[O-])cn1)c1ccc2c(c1)C(=O)N(c1ccc(C(c3ccc(N4C(=O)c5ccc(C(=O)Oc6ncc([N+](=O)[O-])cn6)cc5C4=O)cc3)(C(F)(F)F)C(F)(F)F)cc1)C2=O
• InChI: InChI=1S/C41H18F6N8O12/c42-40(43,44)39(41(45,46)47,21-3-7-23(8-4-21)52-31(56)27-11-1-19(13-29(27)33(52)58)35(60)66-37-48-15-25(16-49-37)54(62)63)22-5-9-24(10-6-22)53-32(57)28-12-2-20(14-30(28)34(53)59)36(61)67-38-50-17-26(18-51-38)55(64)65/h1-18H
• InChIKey: BUZWKGFGRMDPKQ-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 265.20 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.63
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of (5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 161473883) is (5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for (5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for (5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate is O=C(Oc1ncc([N+](=O)[O-])cn1)c1ccc2c(c1)C(=O)N(c1ccc(C(c3ccc(N4C(=O)c5ccc(C(=O)Oc6ncc([N+](=O)[O-])cn6)cc5C4=O)cc3)(C(F)(F)F)C(F)(F)F)cc1)C2=O.

What is the InChIKey of (5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is BUZWKGFGRMDPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H18F6N8O12/c42-40(43,44)39(41(45,46)47,21-3-7-23(8-4-21)52-31(56)27-11-1-19(13-29(27)33(52)58)35(60)66-37-48-15-25(16-49-37)54(62)63)22-5-9-24(10-6-22)53-32(57)28-12-2-20(14-30(28)34(53)59)36(61)67-38-50-17-26(18-51-38)55(64)65/h1-18H.

What are the key properties of (5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

(5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 928.63 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 161473883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).