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

C21H10N5O+ — CID 159131578

IUPAC19,20-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
SMILES[C-]#[N+]c1cc2c[n+]3n(c2cc1[N+]#[C-])-c1c(ccc2c1oc1ncccc12)C3
InChIInChI=1S/C21H10N5O/c1-22-16-8-13-11-25-10-12-5-6-14-15-4-3-7-24-21(15)27-20(14)19(12)26(25)18(13)9-17(16)23-2/h3-9,11H,10H2/q+1
InChIKeyPRMOAKILNSZRKT-UHFFFAOYSA-N
MW348.35 g/mol
LogP4.68
Rot. Bonds

About 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

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 (PubChem CID 159131578) has the molecular formula C21H10N5O+ and a molecular weight of 348.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name19,20-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
PubChem CID159131578
Molecular FormulaC21H10N5O+
Molecular Weight348.35 g/mol
Exact Mass348.09
IUPAC Name19,20-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
SMILES[C-]#[N+]c1cc2c[n+]3n(c2cc1[N+]#[C-])-c1c(ccc2c1oc1ncccc12)C3
InChIInChI=1S/C21H10N5O/c1-22-16-8-13-11-25-10-12-5-6-14-15-4-3-7-24-21(15)27-20(14)19(12)26(25)18(13)9-17(16)23-2/h3-9,11H,10H2/q+1
InChIKeyPRMOAKILNSZRKT-UHFFFAOYSA-N
XLogP4.68
TPSA43.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 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

20,21-diisocyano-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(22),18,20-decaene
CID 159418747
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
7-tert-butyl-8-methyl-[1]benzofuro[2,3-b]pyridine
CID 153286236
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)-6-isocyano-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile
CID 153430309
2-isocyano-6,7,8-trimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile
CID 157418577
8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 140708199
9-[9-tert-butyl-3-isocyano-7-methyl-6-(1-methylpyrazin-1-ium-2-yl)dibenzofuran-4-yl]carbazole
CID 171407178
2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile
CID 158195011
7-methyl-8-(4-methyl-7-oxa-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl)-[1]benzofuro[2,3-b]pyridine
CID 166570725
8-pyrazol-1-yl-[1]benzofuro[2,3-b]pyridine
CID 59858978
8-methyl-9-(2-methylisoquinolin-2-ium-3-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 140827523

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cc2c[n+]3n(c2cc1[N+]#[C-])-c1c(ccc2c1oc1ncccc12)C3.
What is the InChIKey of 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?
The InChIKey is PRMOAKILNSZRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10N5O/c1-22-16-8-13-11-25-10-12-5-6-14-15-4-3-7-24-21(15)27-20(14)19(12)26(25)18(13)9-17(16)23-2/h3-9,11H,10H2/q+1.
What are the key properties of 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?
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 has a molecular weight of 348.35 g/mol, XLogP of 4.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159131578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).