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

C22H11N4O+ — CID 157114116

IUPAC16-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
SMILES[C-]#[N+]c1ccc(C#N)c2c[n+]3n(c12)-c1cc2oc4ccccc4c2cc1C3
InChIInChI=1S/C22H11N4O/c1-24-18-7-6-13(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/h2-9,12H,11H2/q+1
InChIKeyIODCTRMZWKRYSV-UHFFFAOYSA-N
MW347.36 g/mol
LogP4.60
Rot. Bonds

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

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 (PubChem CID 157114116) has the molecular formula C22H11N4O+ and a molecular weight of 347.36 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.

Molecular Properties

Compound Name16-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
PubChem CID157114116
Molecular FormulaC22H11N4O+
Molecular Weight347.36 g/mol
Exact Mass347.09
IUPAC Name16-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
SMILES[C-]#[N+]c1ccc(C#N)c2c[n+]3n(c12)-c1cc2oc4ccccc4c2cc1C3
InChIInChI=1S/C22H11N4O/c1-24-18-7-6-13(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/h2-9,12H,11H2/q+1
InChIKeyIODCTRMZWKRYSV-UHFFFAOYSA-N
XLogP4.60
TPSA50.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 54.60
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 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 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
3-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]-4-isocyanobenzonitrile
CID 167381379
2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-isocyanophenyl]benzonitrile
CID 140794156
4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-[5-([1]benzofuro[3,2-a]carbazol-12-yl)-2-isocyanophenyl]benzonitrile
CID 140794065
2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462380
5-benzo[c]carbazol-7-yl-2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-isocyanobenzonitrile
CID 153461922
3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(4-carbazol-9-yl-3-isocyanophenyl)benzene-1,2-dicarbonitrile
CID 167415893
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
2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile
CID 158195011
2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile
CID 166027921
CID 166569769
CID 166569769
2-[6-(2-cyano-6-isocyanophenyl)-9-dibenzofuran-2-ylcarbazol-3-yl]-3-isocyanobenzonitrile
CID 155645790

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?
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 (CID 157114116) 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.
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?
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 is [C-]#[N+]c1ccc(C#N)c2c[n+]3n(c12)-c1cc2oc4ccccc4c2cc1C3.
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?
The InChIKey is IODCTRMZWKRYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11N4O/c1-24-18-7-6-13(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/h2-9,12H,11H2/q+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?
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 has a molecular weight of 347.36 g/mol, XLogP of 4.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 157114116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).