5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-2-(4-methylphenyl)pyridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-methylphenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine

C48H52Br2N8O10P2 — CID 165107027

About 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-2-(4-methylphenyl)pyridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-methylphenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine

5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-2-(4-methylphenyl)pyridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-methylphenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine (PubChem CID 165107027) has the molecular formula C48H52Br2N8O10P2 and a molecular weight of 1122.75 g/mol. Its IUPAC name is 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-2-(4-methylphenyl)pyridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-methylphenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine.

Molecular Properties

• Compound Name: 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-2-(4-methylphenyl)pyridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-methylphenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine
• PubChem CID: 165107027
• Molecular Formula: C48H52Br2N8O10P2
• Molecular Weight: 1122.75 g/mol
• Exact Mass: 1120.16
• IUPAC Name: 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-2-(4-methylphenyl)pyridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-methylphenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine
• SMILES: Cc1ccc(-c2ccc(Oc3cc(C(C)OP(=O)(N4CC4)N4CC4)ccc3[N+](=O)[O-])cn2)cc1.Cc1ccc(-c2ccc(Oc3cc(C(C)OP(=O)(NCCBr)NCCBr)ccc3[N+](=O)[O-])cn2)cc1
• InChI: InChI=1S/C24H27Br2N4O5P.C24H25N4O5P/c1-17-3-5-19(6-4-17)22-9-8-21(16-27-22)34-24-15-20(7-10-23(24)30(31)32)18(2)35-36(33,28-13-11-25)29-14-12-26;1-17-3-5-19(6-4-17)22-9-8-21(16-25-22)32-24-15-20(7-10-23(24)28(29)30)18(2)33-34(31,26-11-12-26)27-13-14-27/h3-10,15-16,18H,11-14H2,1-2H3,(H2,28,29,33);3-10,15-16,18H,11-14H2,1-2H3
• InChIKey: ZHUULKIDCNOFGY-UHFFFAOYSA-N
• XLogP: 12.49
• TPSA: 213.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.75
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-2-(4-methylphenyl)pyridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-methylphenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine?

The IUPAC name of 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-2-(4-methylphenyl)pyridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-methylphenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine (CID 165107027) is 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-2-(4-methylphenyl)pyridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-methylphenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine.

What is the SMILES notation for 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-2-(4-methylphenyl)pyridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-methylphenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine?

The canonical SMILES for 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-2-(4-methylphenyl)pyridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-methylphenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine is Cc1ccc(-c2ccc(Oc3cc(C(C)OP(=O)(N4CC4)N4CC4)ccc3[N+](=O)[O-])cn2)cc1.Cc1ccc(-c2ccc(Oc3cc(C(C)OP(=O)(NCCBr)NCCBr)ccc3[N+](=O)[O-])cn2)cc1.

What is the InChIKey of 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-2-(4-methylphenyl)pyridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-methylphenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine?

The InChIKey is ZHUULKIDCNOFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Br2N4O5P.C24H25N4O5P/c1-17-3-5-19(6-4-17)22-9-8-21(16-27-22)34-24-15-20(7-10-23(24)30(31)32)18(2)35-36(33,28-13-11-25)29-14-12-26;1-17-3-5-19(6-4-17)22-9-8-21(16-25-22)32-24-15-20(7-10-23(24)28(29)30)18(2)33-34(31,26-11-12-26)27-13-14-27/h3-10,15-16,18H,11-14H2,1-2H3,(H2,28,29,33);3-10,15-16,18H,11-14H2,1-2H3.

What are the key properties of 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-2-(4-methylphenyl)pyridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-methylphenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine?

5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-2-(4-methylphenyl)pyridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-methylphenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine has a molecular weight of 1122.75 g/mol, XLogP of 12.49, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-2-(4-methylphenyl)pyridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-methylphenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine is sourced from PubChem (CID 165107027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).