3,4-diisocyano-10H-indazolo[1,2-a]indazol-11-ium;3-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;17-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15,17,19,21-decaene-19-carbonitrile;20-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene-18-carbonitrile;7-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile

C95H57N22O2+5 — CID 157192313

About 3,4-diisocyano-10H-indazolo[1,2-a]indazol-11-ium;3-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;17-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15,17,19,21-decaene-19-carbonitrile;20-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene-18-carbonitrile;7-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile

3,4-diisocyano-10H-indazolo[1,2-a]indazol-11-ium;3-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;17-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15,17,19,21-decaene-19-carbonitrile;20-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene-18-carbonitrile;7-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile (PubChem CID 157192313) has the molecular formula C95H57N22O2+5 and a molecular weight of 1538.65 g/mol. Its IUPAC name is 3,4-diisocyano-10H-indazolo[1,2-a]indazol-11-ium;3-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;17-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15,17,19,21-decaene-19-carbonitrile;20-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene-18-carbonitrile;7-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile.

Molecular Properties

• Compound Name: 3,4-diisocyano-10H-indazolo[1,2-a]indazol-11-ium;3-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;17-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15,17,19,21-decaene-19-carbonitrile;20-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene-18-carbonitrile;7-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile
• PubChem CID: 157192313
• Molecular Formula: C95H57N22O2+5
• Molecular Weight: 1538.65 g/mol
• Exact Mass: 1537.50
• IUPAC Name: 3,4-diisocyano-10H-indazolo[1,2-a]indazol-11-ium;3-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;17-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15,17,19,21-decaene-19-carbonitrile;20-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene-18-carbonitrile;7-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile
• SMILES: [C-]#[N+]c1cc(C#N)c2c[n+]3n(c2c1)-c1c(C)cc(C)c(C)c1C3.[C-]#[N+]c1cc(C#N)c2c[n+]3n(c2c1)-c1c(C)ccc(C)c1C3.[C-]#[N+]c1cc(C#N)c2c[n+]3n(c2c1)-c1c(ccc2c1oc1ncccc12)C3.[C-]#[N+]c1cc(C#N)c2c[n+]3n(c2c1)-c1cc2oc4ncccc4c2cc1C3.[C-]#[N+]c1ccc2c[n+]3n(c2c1[N+]#[C-])-c1ccccc1C3
• InChI: InChI=1S/2C21H10N5O.C19H15N4.C18H13N4.C16H9N4/c1-23-14-7-13(9-22)17-11-25-10-12-4-5-15-16-3-2-6-24-21(16)27-20(15)19(12)26(25)18(17)8-14;1-23-14-5-12(9-22)17-11-25-10-13-6-16-15-3-2-4-24-21(15)27-20(16)8-18(13)26(25)19(17)7-14;1-11-5-12(2)19-16(13(11)3)9-22-10-17-14(8-20)6-15(21-4)7-18(17)23(19)22;1-11-4-5-12(2)18-15(11)9-21-10-16-13(8-19)6-14(20-3)7-17(16)22(18)21;1-17-13-8-7-12-10-19-9-11-5-3-4-6-14(11)20(19)16(12)15(13)18-2/h2*2-8,11H,10H2;5-7,10H,9H2,1-3H3;4-7,10H,9H2,1-2H3;3-8,10H,9H2/q5*+1
• InChIKey: VJYCGGNUILRKTK-UHFFFAOYSA-N
• XLogP: 18.32
• TPSA: 217.43 Ų
• H-Bond Acceptors: 13
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1538.65
LogP ≤ 5	18.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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 3,4-diisocyano-10H-indazolo[1,2-a]indazol-11-ium;3-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;17-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15,17,19,21-decaene-19-carbonitrile;20-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene-18-carbonitrile;7-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile?

The IUPAC name of 3,4-diisocyano-10H-indazolo[1,2-a]indazol-11-ium;3-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;17-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15,17,19,21-decaene-19-carbonitrile;20-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene-18-carbonitrile;7-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile (CID 157192313) is 3,4-diisocyano-10H-indazolo[1,2-a]indazol-11-ium;3-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;17-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15,17,19,21-decaene-19-carbonitrile;20-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene-18-carbonitrile;7-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile.

What is the SMILES notation for 3,4-diisocyano-10H-indazolo[1,2-a]indazol-11-ium;3-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;17-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15,17,19,21-decaene-19-carbonitrile;20-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene-18-carbonitrile;7-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile?

The canonical SMILES for 3,4-diisocyano-10H-indazolo[1,2-a]indazol-11-ium;3-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;17-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15,17,19,21-decaene-19-carbonitrile;20-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene-18-carbonitrile;7-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile is [C-]#[N+]c1cc(C#N)c2c[n+]3n(c2c1)-c1c(C)cc(C)c(C)c1C3.[C-]#[N+]c1cc(C#N)c2c[n+]3n(c2c1)-c1c(C)ccc(C)c1C3.[C-]#[N+]c1cc(C#N)c2c[n+]3n(c2c1)-c1c(ccc2c1oc1ncccc12)C3.[C-]#[N+]c1cc(C#N)c2c[n+]3n(c2c1)-c1cc2oc4ncccc4c2cc1C3.[C-]#[N+]c1ccc2c[n+]3n(c2c1[N+]#[C-])-c1ccccc1C3.

What is the InChIKey of 3,4-diisocyano-10H-indazolo[1,2-a]indazol-11-ium;3-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;17-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15,17,19,21-decaene-19-carbonitrile;20-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene-18-carbonitrile;7-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile?

The InChIKey is VJYCGGNUILRKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H10N5O.C19H15N4.C18H13N4.C16H9N4/c1-23-14-7-13(9-22)17-11-25-10-12-4-5-15-16-3-2-6-24-21(16)27-20(15)19(12)26(25)18(17)8-14;1-23-14-5-12(9-22)17-11-25-10-13-6-16-15-3-2-4-24-21(15)27-20(16)8-18(13)26(25)19(17)7-14;1-11-5-12(2)19-16(13(11)3)9-22-10-17-14(8-20)6-15(21-4)7-18(17)23(19)22;1-11-4-5-12(2)18-15(11)9-21-10-16-13(8-19)6-14(20-3)7-17(16)22(18)21;1-17-13-8-7-12-10-19-9-11-5-3-4-6-14(11)20(19)16(12)15(13)18-2/h2*2-8,11H,10H2;5-7,10H,9H2,1-3H3;4-7,10H,9H2,1-2H3;3-8,10H,9H2/q5*+1.

What are the key properties of 3,4-diisocyano-10H-indazolo[1,2-a]indazol-11-ium;3-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;17-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15,17,19,21-decaene-19-carbonitrile;20-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene-18-carbonitrile;7-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile?

3,4-diisocyano-10H-indazolo[1,2-a]indazol-11-ium;3-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;17-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15,17,19,21-decaene-19-carbonitrile;20-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene-18-carbonitrile;7-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile has a molecular weight of 1538.65 g/mol, XLogP of 18.32, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-diisocyano-10H-indazolo[1,2-a]indazol-11-ium;3-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;17-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15,17,19,21-decaene-19-carbonitrile;20-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene-18-carbonitrile;7-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile is sourced from PubChem (CID 157192313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).