3,7-dibromo-1,5-dinitronaphthalene;10-(4,8-dinitro-6-phenoxazin-10-ylnaphthalen-2-yl)phenoxazine;9H-xanthene

C57H34Br2N6O11 — CID 157412874

About 3,7-dibromo-1,5-dinitronaphthalene;10-(4,8-dinitro-6-phenoxazin-10-ylnaphthalen-2-yl)phenoxazine;9H-xanthene

3,7-dibromo-1,5-dinitronaphthalene;10-(4,8-dinitro-6-phenoxazin-10-ylnaphthalen-2-yl)phenoxazine;9H-xanthene (PubChem CID 157412874) has the molecular formula C57H34Br2N6O11 and a molecular weight of 1138.74 g/mol. Its IUPAC name is 3,7-dibromo-1,5-dinitronaphthalene;10-(4,8-dinitro-6-phenoxazin-10-ylnaphthalen-2-yl)phenoxazine;9H-xanthene.

Molecular Properties

• Compound Name: 3,7-dibromo-1,5-dinitronaphthalene;10-(4,8-dinitro-6-phenoxazin-10-ylnaphthalen-2-yl)phenoxazine;9H-xanthene
• PubChem CID: 157412874
• Molecular Formula: C57H34Br2N6O11
• Molecular Weight: 1138.74 g/mol
• Exact Mass: 1136.07
• IUPAC Name: 3,7-dibromo-1,5-dinitronaphthalene;10-(4,8-dinitro-6-phenoxazin-10-ylnaphthalen-2-yl)phenoxazine;9H-xanthene
• SMILES: O=[N+]([O-])c1cc(Br)cc2c([N+](=O)[O-])cc(Br)cc12.O=[N+]([O-])c1cc(N2c3ccccc3Oc3ccccc32)cc2c([N+](=O)[O-])cc(N3c4ccccc4Oc4ccccc43)cc12.c1ccc2c(c1)Cc1ccccc1O2
• InChI: InChI=1S/C34H20N4O6.C13H10O.C10H4Br2N2O4/c39-37(40)29-19-21(35-25-9-1-5-13-31(25)43-32-14-6-2-10-26(32)35)17-23-24(29)18-22(20-30(23)38(41)42)36-27-11-3-7-15-33(27)44-34-16-8-4-12-28(34)36;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;11-5-1-7-8(10(3-5)14(17)18)2-6(12)4-9(7)13(15)16/h1-20H;1-8H,9H2;1-4H
• InChIKey: BOMKWRGEOFFGSE-UHFFFAOYSA-N
• XLogP: 17.37
• TPSA: 206.73 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.74
LogP ≤ 5	17.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,7-dibromo-1,5-dinitronaphthalene;10-(4,8-dinitro-6-phenoxazin-10-ylnaphthalen-2-yl)phenoxazine;9H-xanthene?

The IUPAC name of 3,7-dibromo-1,5-dinitronaphthalene;10-(4,8-dinitro-6-phenoxazin-10-ylnaphthalen-2-yl)phenoxazine;9H-xanthene (CID 157412874) is 3,7-dibromo-1,5-dinitronaphthalene;10-(4,8-dinitro-6-phenoxazin-10-ylnaphthalen-2-yl)phenoxazine;9H-xanthene.

What is the SMILES notation for 3,7-dibromo-1,5-dinitronaphthalene;10-(4,8-dinitro-6-phenoxazin-10-ylnaphthalen-2-yl)phenoxazine;9H-xanthene?

The canonical SMILES for 3,7-dibromo-1,5-dinitronaphthalene;10-(4,8-dinitro-6-phenoxazin-10-ylnaphthalen-2-yl)phenoxazine;9H-xanthene is O=[N+]([O-])c1cc(Br)cc2c([N+](=O)[O-])cc(Br)cc12.O=[N+]([O-])c1cc(N2c3ccccc3Oc3ccccc32)cc2c([N+](=O)[O-])cc(N3c4ccccc4Oc4ccccc43)cc12.c1ccc2c(c1)Cc1ccccc1O2.

What is the InChIKey of 3,7-dibromo-1,5-dinitronaphthalene;10-(4,8-dinitro-6-phenoxazin-10-ylnaphthalen-2-yl)phenoxazine;9H-xanthene?

The InChIKey is BOMKWRGEOFFGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N4O6.C13H10O.C10H4Br2N2O4/c39-37(40)29-19-21(35-25-9-1-5-13-31(25)43-32-14-6-2-10-26(32)35)17-23-24(29)18-22(20-30(23)38(41)42)36-27-11-3-7-15-33(27)44-34-16-8-4-12-28(34)36;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;11-5-1-7-8(10(3-5)14(17)18)2-6(12)4-9(7)13(15)16/h1-20H;1-8H,9H2;1-4H.

What are the key properties of 3,7-dibromo-1,5-dinitronaphthalene;10-(4,8-dinitro-6-phenoxazin-10-ylnaphthalen-2-yl)phenoxazine;9H-xanthene?

3,7-dibromo-1,5-dinitronaphthalene;10-(4,8-dinitro-6-phenoxazin-10-ylnaphthalen-2-yl)phenoxazine;9H-xanthene has a molecular weight of 1138.74 g/mol, XLogP of 17.37, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-dibromo-1,5-dinitronaphthalene;10-(4,8-dinitro-6-phenoxazin-10-ylnaphthalen-2-yl)phenoxazine;9H-xanthene is sourced from PubChem (CID 157412874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).