6-isocyano-1,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;4-isocyano-6-methyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-methyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile

C88H61N20+5 — CID 158088451

About 6-isocyano-1,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;4-isocyano-6-methyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-methyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile

6-isocyano-1,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;4-isocyano-6-methyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-methyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile (PubChem CID 158088451) has the molecular formula C88H61N20+5 and a molecular weight of 1398.60 g/mol. Its IUPAC name is 6-isocyano-1,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;4-isocyano-6-methyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-methyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile.

Molecular Properties

• Compound Name: 6-isocyano-1,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;4-isocyano-6-methyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-methyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile
• PubChem CID: 158088451
• Molecular Formula: C88H61N20+5
• Molecular Weight: 1398.60 g/mol
• Exact Mass: 1397.54
• IUPAC Name: 6-isocyano-1,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;4-isocyano-6-methyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-methyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile
• SMILES: [C-]#[N+]c1ccc(C#N)c2c[n+]3n(c12)-c1c(C)cc(C)cc1C3.[C-]#[N+]c1ccc(C#N)c2c[n+]3n(c12)-c1c(C)cccc1C3.[C-]#[N+]c1ccc(C#N)c2c[n+]3n(c12)-c1cc(C)c(C)cc1C3.[C-]#[N+]c1ccc(C#N)c2c[n+]3n(c12)-c1cc(C)cc(C)c1C3.[C-]#[N+]c1ccc(C#N)c2c[n+]3n(c12)-c1ccc(C)cc1C3
• InChI: InChI=1S/3C18H13N4.2C17H11N4/c1-11-6-14-9-21-10-15-13(8-19)4-5-16(20-3)18(15)22(21)17(14)7-12(11)2;1-11-6-12(2)14-9-21-10-15-13(8-19)4-5-16(20-3)18(15)22(21)17(14)7-11;1-11-6-12(2)17-14(7-11)9-21-10-15-13(8-19)4-5-16(20-3)18(15)22(17)21;1-11-3-6-16-13(7-11)9-20-10-14-12(8-18)4-5-15(19-2)17(14)21(16)20;1-11-4-3-5-13-9-20-10-14-12(8-18)6-7-15(19-2)17(14)21(20)16(11)13/h3*4-7,10H,9H2,1-2H3;2*3-7,10H,9H2,1H3/q5*+1
• InChIKey: LBKMRNNVYACJTP-UHFFFAOYSA-N
• XLogP: 15.98
• TPSA: 184.80 Ų
• H-Bond Acceptors: 10
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1398.60
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-1,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;4-isocyano-6-methyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-methyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile?

The IUPAC name of 6-isocyano-1,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;4-isocyano-6-methyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-methyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile (CID 158088451) is 6-isocyano-1,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;4-isocyano-6-methyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-methyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile.

What is the SMILES notation for 6-isocyano-1,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;4-isocyano-6-methyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-methyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile?

The canonical SMILES for 6-isocyano-1,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;4-isocyano-6-methyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-methyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile is [C-]#[N+]c1ccc(C#N)c2c[n+]3n(c12)-c1c(C)cc(C)cc1C3.[C-]#[N+]c1ccc(C#N)c2c[n+]3n(c12)-c1c(C)cccc1C3.[C-]#[N+]c1ccc(C#N)c2c[n+]3n(c12)-c1cc(C)c(C)cc1C3.[C-]#[N+]c1ccc(C#N)c2c[n+]3n(c12)-c1cc(C)cc(C)c1C3.[C-]#[N+]c1ccc(C#N)c2c[n+]3n(c12)-c1ccc(C)cc1C3.

What is the InChIKey of 6-isocyano-1,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;4-isocyano-6-methyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-methyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile?

The InChIKey is LBKMRNNVYACJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H13N4.2C17H11N4/c1-11-6-14-9-21-10-15-13(8-19)4-5-16(20-3)18(15)22(21)17(14)7-12(11)2;1-11-6-12(2)14-9-21-10-15-13(8-19)4-5-16(20-3)18(15)22(21)17(14)7-11;1-11-6-12(2)17-14(7-11)9-21-10-15-13(8-19)4-5-16(20-3)18(15)22(17)21;1-11-3-6-16-13(7-11)9-20-10-14-12(8-18)4-5-15(19-2)17(14)21(16)20;1-11-4-3-5-13-9-20-10-14-12(8-18)6-7-15(19-2)17(14)21(20)16(11)13/h3*4-7,10H,9H2,1-2H3;2*3-7,10H,9H2,1H3/q5*+1.

What are the key properties of 6-isocyano-1,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;4-isocyano-6-methyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-methyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile?

6-isocyano-1,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;4-isocyano-6-methyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-methyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile has a molecular weight of 1398.60 g/mol, XLogP of 15.98, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-isocyano-1,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,3-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;6-isocyano-2,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;4-isocyano-6-methyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-methyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile is sourced from PubChem (CID 158088451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).