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

C88H48N16O2+4 — CID 157114115

About 16-isocyano-10-oxa-14-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,15,17,19,21-decaene-19-carbonitrile;21-isocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene-18-carbonitrile;4-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-phenyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile

16-isocyano-10-oxa-14-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,15,17,19,21-decaene-19-carbonitrile;21-isocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene-18-carbonitrile;4-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-phenyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile (PubChem CID 157114115) has the molecular formula C88H48N16O2+4 and a molecular weight of 1361.46 g/mol. Its IUPAC name is 16-isocyano-10-oxa-14-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,15,17,19,21-decaene-19-carbonitrile;21-isocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene-18-carbonitrile;4-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-phenyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile.

Molecular Properties

• Compound Name: 16-isocyano-10-oxa-14-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,15,17,19,21-decaene-19-carbonitrile;21-isocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene-18-carbonitrile;4-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-phenyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile
• PubChem CID: 157114115
• Molecular Formula: C88H48N16O2+4
• Molecular Weight: 1361.46 g/mol
• Exact Mass: 1360.41
• IUPAC Name: 16-isocyano-10-oxa-14-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,15,17,19,21-decaene-19-carbonitrile;21-isocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene-18-carbonitrile;4-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-phenyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile
• SMILES: [C-]#[N+]c1ccc(C#N)c2c[n+]3n(c12)-c1c(ccc2c1oc1ccccc12)C3.[C-]#[N+]c1ccc(C#N)c2c[n+]3n(c12)-c1c(cccc1-c1ccccc1)C3.[C-]#[N+]c1ccc(C#N)c2c[n+]3n(c12)-c1cc2oc4ccccc4c2cc1C3.[C-]#[N+]c1ccc(C#N)c2c[n+]3n(c12)-c1ccc(-c2ccccc2)cc1C3
• InChI: InChI=1S/2C22H11N4O.2C22H13N4/c1-24-18-9-7-13(10-23)17-12-25-11-14-6-8-16-15-4-2-3-5-19(15)27-22(16)20(14)26(25)21(17)18;1-24-18-7-6-13(10-23)17-12-25-11-14-8-16-15-4-2-3-5-20(15)27-21(16)9-19(14)26(25)22(17)18;1-24-20-11-10-16(12-23)19-14-25-13-17-8-5-9-18(15-6-3-2-4-7-15)21(17)26(25)22(19)20;1-24-20-9-7-17(12-23)19-14-25-13-18-11-16(15-5-3-2-4-6-15)8-10-21(18)26(25)22(19)20/h2*2-9,12H,11H2;2*2-11,14H,13H2/q4*+1
• InChIKey: QZZJUMZMVGERJQ-UHFFFAOYSA-N
• XLogP: 17.94
• TPSA: 174.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1361.46
LogP ≤ 5	17.94
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 16-isocyano-10-oxa-14-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,15,17,19,21-decaene-19-carbonitrile;21-isocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene-18-carbonitrile;4-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-phenyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile?

The IUPAC name of 16-isocyano-10-oxa-14-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,15,17,19,21-decaene-19-carbonitrile;21-isocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene-18-carbonitrile;4-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-phenyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile (CID 157114115) is 16-isocyano-10-oxa-14-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,15,17,19,21-decaene-19-carbonitrile;21-isocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene-18-carbonitrile;4-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-phenyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile.

What is the SMILES notation for 16-isocyano-10-oxa-14-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,15,17,19,21-decaene-19-carbonitrile;21-isocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene-18-carbonitrile;4-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-phenyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile?

The canonical SMILES for 16-isocyano-10-oxa-14-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,15,17,19,21-decaene-19-carbonitrile;21-isocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene-18-carbonitrile;4-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-phenyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile is [C-]#[N+]c1ccc(C#N)c2c[n+]3n(c12)-c1c(ccc2c1oc1ccccc12)C3.[C-]#[N+]c1ccc(C#N)c2c[n+]3n(c12)-c1c(cccc1-c1ccccc1)C3.[C-]#[N+]c1ccc(C#N)c2c[n+]3n(c12)-c1cc2oc4ccccc4c2cc1C3.[C-]#[N+]c1ccc(C#N)c2c[n+]3n(c12)-c1ccc(-c2ccccc2)cc1C3.

What is the InChIKey of 16-isocyano-10-oxa-14-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,15,17,19,21-decaene-19-carbonitrile;21-isocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene-18-carbonitrile;4-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-phenyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile?

The InChIKey is QZZJUMZMVGERJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H11N4O.2C22H13N4/c1-24-18-9-7-13(10-23)17-12-25-11-14-6-8-16-15-4-2-3-5-19(15)27-22(16)20(14)26(25)21(17)18;1-24-18-7-6-13(10-23)17-12-25-11-14-8-16-15-4-2-3-5-20(15)27-21(16)9-19(14)26(25)22(17)18;1-24-20-11-10-16(12-23)19-14-25-13-17-8-5-9-18(15-6-3-2-4-7-15)21(17)26(25)22(19)20;1-24-20-9-7-17(12-23)19-14-25-13-18-11-16(15-5-3-2-4-6-15)8-10-21(18)26(25)22(19)20/h2*2-9,12H,11H2;2*2-11,14H,13H2/q4*+1.

What are the key properties of 16-isocyano-10-oxa-14-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,15,17,19,21-decaene-19-carbonitrile;21-isocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene-18-carbonitrile;4-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-phenyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile?

16-isocyano-10-oxa-14-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,15,17,19,21-decaene-19-carbonitrile;21-isocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene-18-carbonitrile;4-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-phenyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile has a molecular weight of 1361.46 g/mol, XLogP of 17.94, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 16-isocyano-10-oxa-14-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,15,17,19,21-decaene-19-carbonitrile;21-isocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene-18-carbonitrile;4-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-phenyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile is sourced from PubChem (CID 157114115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).