6-isocyano-1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium;6-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium

C35H30N6+2 — CID 159402552

About 6-isocyano-1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium;6-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium

6-isocyano-1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium;6-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium (PubChem CID 159402552) has the molecular formula C35H30N6+2 and a molecular weight of 534.67 g/mol. Its IUPAC name is 6-isocyano-1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium;6-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium.

Molecular Properties

• Compound Name: 6-isocyano-1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium;6-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium
• PubChem CID: 159402552
• Molecular Formula: C35H30N6+2
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.25
• IUPAC Name: 6-isocyano-1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium;6-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium
• SMILES: [C-]#[N+]c1cccc2c[n+]3n(c12)-c1c(C)cc(C)c(C)c1C3.[C-]#[N+]c1cccc2c[n+]3n(c12)-c1c(C)ccc(C)c1C3
• InChI: InChI=1S/C18H16N3.C17H14N3/c1-11-8-12(2)17-15(13(11)3)10-20-9-14-6-5-7-16(19-4)18(14)21(17)20;1-11-7-8-12(2)16-14(11)10-19-9-13-5-4-6-15(18-3)17(13)20(16)19/h5-9H,10H2,1-3H3;4-9H,10H2,1-2H3/q2*+1
• InChIKey: WSQAVVZGMAZJSX-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 26.34 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium;6-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium?

The IUPAC name of 6-isocyano-1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium;6-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium (CID 159402552) is 6-isocyano-1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium;6-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium.

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

The canonical SMILES for 6-isocyano-1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium;6-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium is [C-]#[N+]c1cccc2c[n+]3n(c12)-c1c(C)cc(C)c(C)c1C3.[C-]#[N+]c1cccc2c[n+]3n(c12)-c1c(C)ccc(C)c1C3.

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

The InChIKey is WSQAVVZGMAZJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N3.C17H14N3/c1-11-8-12(2)17-15(13(11)3)10-20-9-14-6-5-7-16(19-4)18(14)21(17)20;1-11-7-8-12(2)16-14(11)10-19-9-13-5-4-6-15(18-3)17(13)20(16)19/h5-9H,10H2,1-3H3;4-9H,10H2,1-2H3/q2*+1.

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

6-isocyano-1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium;6-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium has a molecular weight of 534.67 g/mol, XLogP of 7.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-isocyano-1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium;6-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium is sourced from PubChem (CID 159402552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).