copper(1+);4-(3,4-diaminophenyl)benzene-1,2-diamine;5,6-dibromoacenaphthylene-1,2-dione;3,4-dibromo-9-(3,4-dibromoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline;9-(3,4-diisocyanoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile;cyanide

C101H46Br6CuN17O2 — CID 158879351

About copper(1+);4-(3,4-diaminophenyl)benzene-1,2-diamine;5,6-dibromoacenaphthylene-1,2-dione;3,4-dibromo-9-(3,4-dibromoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline;9-(3,4-diisocyanoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile;cyanide

copper(1+);4-(3,4-diaminophenyl)benzene-1,2-diamine;5,6-dibromoacenaphthylene-1,2-dione;3,4-dibromo-9-(3,4-dibromoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline;9-(3,4-diisocyanoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile;cyanide (PubChem CID 158879351) has the molecular formula C101H46Br6CuN17O2 and a molecular weight of 2072.57 g/mol. Its IUPAC name is copper(1+);4-(3,4-diaminophenyl)benzene-1,2-diamine;5,6-dibromoacenaphthylene-1,2-dione;3,4-dibromo-9-(3,4-dibromoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline;9-(3,4-diisocyanoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile;cyanide.

Molecular Properties

• Compound Name: copper(1+);4-(3,4-diaminophenyl)benzene-1,2-diamine;5,6-dibromoacenaphthylene-1,2-dione;3,4-dibromo-9-(3,4-dibromoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline;9-(3,4-diisocyanoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile;cyanide
• PubChem CID: 158879351
• Molecular Formula: C101H46Br6CuN17O2
• Molecular Weight: 2072.57 g/mol
• Exact Mass: 2064.84
• IUPAC Name: copper(1+);4-(3,4-diaminophenyl)benzene-1,2-diamine;5,6-dibromoacenaphthylene-1,2-dione;3,4-dibromo-9-(3,4-dibromoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline;9-(3,4-diisocyanoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile;cyanide
• SMILES: Brc1ccc2c3c(ccc(Br)c13)-c1nc3cc(-c4ccc5nc6c(nc5c4)-c4ccc(Br)c5c(Br)ccc-6c45)ccc3nc1-2.Nc1ccc(-c2ccc(N)c(N)c2)cc1N.O=C1C(=O)c2ccc(Br)c3c(Br)ccc1c23.[C-]#N.[C-]#[N+]c1ccc2c3c(ccc([N+]#[C-])c13)-c1nc3cc(-c4ccc5nc6c(nc5c4)-c4ccc(C#N)c5c(C#N)ccc-6c45)ccc3nc1-2.[Cu+]
• InChI: InChI=1S/C40H14N8.C36H14Br4N4.C12H4Br2O2.C12H14N4.CN.Cu/c1-43-29-13-9-25-35-26(10-14-30(44-2)36(29)35)40-38(25)46-28-12-6-20(16-32(28)48-40)19-5-11-27-31(15-19)47-39-24-8-4-22(18-42)33-21(17-41)3-7-23(34(24)33)37(39)45-27;37-21-7-3-17-29-19(5-9-23(39)31(21)29)35-33(17)41-25-11-1-15(13-27(25)43-35)16-2-12-26-28(14-16)44-36-20-6-10-24(40)32-22(38)8-4-18(30(20)32)34(36)42-26;13-7-3-1-5-9-6(12(16)11(5)15)2-4-8(14)10(7)9;13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8;1-2;/h3-16H;1-14H;1-4H;1-6H,13-16H2;;/q;;;;-1;+1
• InChIKey: HEFVVGVIWAIGKL-UHFFFAOYSA-N
• XLogP: 27.10
• TPSA: 321.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 3
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2072.57
LogP ≤ 5	27.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper(1+);4-(3,4-diaminophenyl)benzene-1,2-diamine;5,6-dibromoacenaphthylene-1,2-dione;3,4-dibromo-9-(3,4-dibromoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline;9-(3,4-diisocyanoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile;cyanide?

The IUPAC name of copper(1+);4-(3,4-diaminophenyl)benzene-1,2-diamine;5,6-dibromoacenaphthylene-1,2-dione;3,4-dibromo-9-(3,4-dibromoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline;9-(3,4-diisocyanoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile;cyanide (CID 158879351) is copper(1+);4-(3,4-diaminophenyl)benzene-1,2-diamine;5,6-dibromoacenaphthylene-1,2-dione;3,4-dibromo-9-(3,4-dibromoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline;9-(3,4-diisocyanoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile;cyanide.

What is the SMILES notation for copper(1+);4-(3,4-diaminophenyl)benzene-1,2-diamine;5,6-dibromoacenaphthylene-1,2-dione;3,4-dibromo-9-(3,4-dibromoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline;9-(3,4-diisocyanoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile;cyanide?

The canonical SMILES for copper(1+);4-(3,4-diaminophenyl)benzene-1,2-diamine;5,6-dibromoacenaphthylene-1,2-dione;3,4-dibromo-9-(3,4-dibromoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline;9-(3,4-diisocyanoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile;cyanide is Brc1ccc2c3c(ccc(Br)c13)-c1nc3cc(-c4ccc5nc6c(nc5c4)-c4ccc(Br)c5c(Br)ccc-6c45)ccc3nc1-2.Nc1ccc(-c2ccc(N)c(N)c2)cc1N.O=C1C(=O)c2ccc(Br)c3c(Br)ccc1c23.[C-]#N.[C-]#[N+]c1ccc2c3c(ccc([N+]#[C-])c13)-c1nc3cc(-c4ccc5nc6c(nc5c4)-c4ccc(C#N)c5c(C#N)ccc-6c45)ccc3nc1-2.[Cu+].

What is the InChIKey of copper(1+);4-(3,4-diaminophenyl)benzene-1,2-diamine;5,6-dibromoacenaphthylene-1,2-dione;3,4-dibromo-9-(3,4-dibromoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline;9-(3,4-diisocyanoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile;cyanide?

The InChIKey is HEFVVGVIWAIGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H14N8.C36H14Br4N4.C12H4Br2O2.C12H14N4.CN.Cu/c1-43-29-13-9-25-35-26(10-14-30(44-2)36(29)35)40-38(25)46-28-12-6-20(16-32(28)48-40)19-5-11-27-31(15-19)47-39-24-8-4-22(18-42)33-21(17-41)3-7-23(34(24)33)37(39)45-27;37-21-7-3-17-29-19(5-9-23(39)31(21)29)35-33(17)41-25-11-1-15(13-27(25)43-35)16-2-12-26-28(14-16)44-36-20-6-10-24(40)32-22(38)8-4-18(30(20)32)34(36)42-26;13-7-3-1-5-9-6(12(16)11(5)15)2-4-8(14)10(7)9;13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8;1-2;/h3-16H;1-14H;1-4H;1-6H,13-16H2;;/q;;;;-1;+1.

What are the key properties of copper(1+);4-(3,4-diaminophenyl)benzene-1,2-diamine;5,6-dibromoacenaphthylene-1,2-dione;3,4-dibromo-9-(3,4-dibromoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline;9-(3,4-diisocyanoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile;cyanide?

copper(1+);4-(3,4-diaminophenyl)benzene-1,2-diamine;5,6-dibromoacenaphthylene-1,2-dione;3,4-dibromo-9-(3,4-dibromoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline;9-(3,4-diisocyanoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile;cyanide has a molecular weight of 2072.57 g/mol, XLogP of 27.10, 3 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for copper(1+);4-(3,4-diaminophenyl)benzene-1,2-diamine;5,6-dibromoacenaphthylene-1,2-dione;3,4-dibromo-9-(3,4-dibromoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline;9-(3,4-diisocyanoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile;cyanide is sourced from PubChem (CID 158879351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).