1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;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;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;1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile

C75H52N14O2+4 — CID 157060413

IUPAC1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;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;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;1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile
SMILESCc1cc(C)c2c(c1C)C[n+]1cc3c(C#N)cccc3n1-2.Cc1ccc(C)c2c1C[n+]1cc3c(C#N)cccc3n1-2.N#Cc1cccc2c1c[n+]1n2-c2c(ccc3c2oc2ncccc23)C1.N#Cc1cccc2c1c[n+]1n2-c2cc3oc4ncccc4c3cc2C1
InChIInChI=1S/2C20H11N4O.C18H16N3.C17H14N3/c21-9-12-3-1-5-17-16(12)11-23-10-13-6-7-14-15-4-2-8-22-20(15)25-19(14)18(13)24(17)23;21-9-12-3-1-5-17-16(12)11-23-10-13-7-15-14-4-2-6-22-20(14)25-19(15)8-18(13)24(17)23;1-11-7-12(2)18-15(13(11)3)9-20-10-16-14(8-19)5-4-6-17(16)21(18)20;1-11-6-7-12(2)17-14(11)9-19-10-15-13(8-18)4-3-5-16(15)20(17)19/h2*1-8,11H,10H2;4-7,10H,9H2,1-3H3;3-7,10H,9H2,1-2H3/q4*+1
InChIKeyFNKHRVYIANSSKR-UHFFFAOYSA-N
MW1181.34 g/mol
LogP12.74
Rot. Bonds

About 1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;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;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;1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile

1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;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;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;1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile (PubChem CID 157060413) has the molecular formula C75H52N14O2+4 and a molecular weight of 1181.34 g/mol. Its IUPAC name is 1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;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;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;1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile.

Molecular Properties

Compound Name1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;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;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;1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile
PubChem CID157060413
Molecular FormulaC75H52N14O2+4
Molecular Weight1181.34 g/mol
Exact Mass1180.44
IUPAC Name1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;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;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;1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile
SMILESCc1cc(C)c2c(c1C)C[n+]1cc3c(C#N)cccc3n1-2.Cc1ccc(C)c2c1C[n+]1cc3c(C#N)cccc3n1-2.N#Cc1cccc2c1c[n+]1n2-c2c(ccc3c2oc2ncccc23)C1.N#Cc1cccc2c1c[n+]1n2-c2cc3oc4ncccc4c3cc2C1
InChIInChI=1S/2C20H11N4O.C18H16N3.C17H14N3/c21-9-12-3-1-5-17-16(12)11-23-10-13-6-7-14-15-4-2-8-22-20(15)25-19(14)18(13)24(17)23;21-9-12-3-1-5-17-16(12)11-23-10-13-7-15-14-4-2-6-22-20(14)25-19(15)8-18(13)24(17)23;1-11-7-12(2)18-15(13(11)3)9-20-10-16-14(8-19)5-4-6-17(16)21(18)20;1-11-6-7-12(2)17-14(11)9-19-10-15-13(8-18)4-3-5-16(15)20(17)19/h2*1-8,11H,10H2;4-7,10H,9H2,1-3H3;3-7,10H,9H2,1-2H3/q4*+1
InChIKeyFNKHRVYIANSSKR-UHFFFAOYSA-N
XLogP12.74
TPSA182.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.34
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;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;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;1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

19,20-diisocyano-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
CID 159131578
(2S)-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile
CID 122429245
(2S)-1,2-dimethyl-3-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4,7-dicarbonitrile
CID 122433355
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
CID 157114116
(2S)-1,2-dimethyl-3-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4,6-dicarbonitrile
CID 122433363
(2S)-1,2-dimethyl-3-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-4,5-dicarbonitrile
CID 122433397
3-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;3-isocyano-7-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;7-isocyano-2-phenyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;7-isocyano-1,2,3,4-tetramethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile
CID 158252412
(2S)-6-isocyano-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile
CID 153430309
CID 140884123
CID 140884123
7-methyl-8-[(2S)-2-methyl-3-propan-2-yl-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine
CID 118083721
4-([1]benzofuro[2,3-b]pyridin-7-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139368536
7-methyl-8-[(2S)-2-methyl-1-propan-2-yl-2H-imidazo[4,5-b]pyridin-3-yl]-[1]benzofuro[2,3-b]pyridine
CID 118074735

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;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;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;1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile?
The IUPAC name of 1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;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;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;1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile (CID 157060413) is 1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;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;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;1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile.
What is the SMILES notation for 1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;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;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;1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile?
The canonical SMILES for 1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;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;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;1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile is Cc1cc(C)c2c(c1C)C[n+]1cc3c(C#N)cccc3n1-2.Cc1ccc(C)c2c1C[n+]1cc3c(C#N)cccc3n1-2.N#Cc1cccc2c1c[n+]1n2-c2c(ccc3c2oc2ncccc23)C1.N#Cc1cccc2c1c[n+]1n2-c2cc3oc4ncccc4c3cc2C1.
What is the InChIKey of 1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;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;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;1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile?
The InChIKey is FNKHRVYIANSSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H11N4O.C18H16N3.C17H14N3/c21-9-12-3-1-5-17-16(12)11-23-10-13-6-7-14-15-4-2-8-22-20(15)25-19(14)18(13)24(17)23;21-9-12-3-1-5-17-16(12)11-23-10-13-7-15-14-4-2-6-22-20(14)25-19(15)8-18(13)24(17)23;1-11-7-12(2)18-15(13(11)3)9-20-10-16-14(8-19)5-4-6-17(16)21(18)20;1-11-6-7-12(2)17-14(11)9-19-10-15-13(8-18)4-3-5-16(15)20(17)19/h2*1-8,11H,10H2;4-7,10H,9H2,1-3H3;3-7,10H,9H2,1-2H3/q4*+1.
What are the key properties of 1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;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;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;1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile?
1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;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;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;1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile has a molecular weight of 1181.34 g/mol, XLogP of 12.74, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;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;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;1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile is sourced from PubChem (CID 157060413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).