6,7-dibromo-5,8-dioxonaphthalen-1-olate;1,2-dichloroethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide

C57H41BBr2Cl2FeN6O3 — CID 139142495

About 6,7-dibromo-5,8-dioxonaphthalen-1-olate;1,2-dichloroethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide

6,7-dibromo-5,8-dioxonaphthalen-1-olate;1,2-dichloroethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide (PubChem CID 139142495) has the molecular formula C57H41BBr2Cl2FeN6O3 and a molecular weight of 1155.37 g/mol. Its IUPAC name is 6,7-dibromo-5,8-dioxonaphthalen-1-olate;1,2-dichloroethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide.

Molecular Properties

• Compound Name: 6,7-dibromo-5,8-dioxonaphthalen-1-olate;1,2-dichloroethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide
• PubChem CID: 139142495
• Molecular Formula: C57H41BBr2Cl2FeN6O3
• Molecular Weight: 1155.37 g/mol
• Exact Mass: 1152.04
• IUPAC Name: 6,7-dibromo-5,8-dioxonaphthalen-1-olate;1,2-dichloroethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide
• SMILES: ClCCCl.O=C1C(Br)=C(Br)C(=O)c2c([O-])cccc21.[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
• InChI: InChI=1S/C45H34BN6.C10H4Br2O3.C2H4Cl2.Fe/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;11-7-8(12)10(15)6-4(9(7)14)2-1-3-5(6)13;3-1-2-4;/h1-33,46H;1-3,13H;1-2H2;/q-1;;;+2/p-1
• InChIKey: DRQZCIOWGSZYQE-UHFFFAOYSA-M
• XLogP: 13.54
• TPSA: 110.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1155.37
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,7-dibromo-5,8-dioxonaphthalen-1-olate;1,2-dichloroethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide?

The IUPAC name of 6,7-dibromo-5,8-dioxonaphthalen-1-olate;1,2-dichloroethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide (CID 139142495) is 6,7-dibromo-5,8-dioxonaphthalen-1-olate;1,2-dichloroethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide.

What is the SMILES notation for 6,7-dibromo-5,8-dioxonaphthalen-1-olate;1,2-dichloroethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide?

The canonical SMILES for 6,7-dibromo-5,8-dioxonaphthalen-1-olate;1,2-dichloroethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide is ClCCCl.O=C1C(Br)=C(Br)C(=O)c2c([O-])cccc21.[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.

What is the InChIKey of 6,7-dibromo-5,8-dioxonaphthalen-1-olate;1,2-dichloroethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide?

The InChIKey is DRQZCIOWGSZYQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H34BN6.C10H4Br2O3.C2H4Cl2.Fe/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;11-7-8(12)10(15)6-4(9(7)14)2-1-3-5(6)13;3-1-2-4;/h1-33,46H;1-3,13H;1-2H2;/q-1;;;+2/p-1.

What are the key properties of 6,7-dibromo-5,8-dioxonaphthalen-1-olate;1,2-dichloroethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide?

6,7-dibromo-5,8-dioxonaphthalen-1-olate;1,2-dichloroethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide has a molecular weight of 1155.37 g/mol, XLogP of 13.54, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dibromo-5,8-dioxonaphthalen-1-olate;1,2-dichloroethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139142495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).