4-isocyano-3,5,9,11,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-6,10,17-tricarbonitrile

C16H2N10 — CID 123686965

IUPAC4-isocyano-3,5,9,11,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-6,10,17-tricarbonitrile
SMILES[C-]#[N+]c1nc(C#N)c2c3nc(C#N)ncc3c3cnc(C#N)nc3c2n1
InChIInChI=1S/C16H2N10/c1-20-16-23-9(2-17)12-13-7(5-21-10(3-18)24-13)8-6-22-11(4-19)25-14(8)15(12)26-16/h5-6H
InChIKeyHUEPIGHQLVVRJP-UHFFFAOYSA-N
MW334.26 g/mol
LogP1.68
Rot. Bonds

About 4-isocyano-3,5,9,11,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-6,10,17-tricarbonitrile

4-isocyano-3,5,9,11,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-6,10,17-tricarbonitrile (PubChem CID 123686965) has the molecular formula C16H2N10 and a molecular weight of 334.26 g/mol. Its IUPAC name is 4-isocyano-3,5,9,11,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-6,10,17-tricarbonitrile.

Molecular Properties

Compound Name4-isocyano-3,5,9,11,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-6,10,17-tricarbonitrile
PubChem CID123686965
Molecular FormulaC16H2N10
Molecular Weight334.26 g/mol
Exact Mass334.05
IUPAC Name4-isocyano-3,5,9,11,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-6,10,17-tricarbonitrile
SMILES[C-]#[N+]c1nc(C#N)c2c3nc(C#N)ncc3c3cnc(C#N)nc3c2n1
InChIInChI=1S/C16H2N10/c1-20-16-23-9(2-17)12-13-7(5-21-10(3-18)24-13)8-6-22-11(4-19)25-14(8)15(12)26-16/h5-6H
InChIKeyHUEPIGHQLVVRJP-UHFFFAOYSA-N
XLogP1.68
TPSA153.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-isocyano-3,5,9,11,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-6,10,17-tricarbonitrile with MolForge

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Related Compounds

16,17-diisocyano-3,5,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,6,10,11-tetracarbonitrile
CID 153470848
3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,6,10,11,15,17-hexacarbonitrile
CID 70451310
16,17-diisocyano-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11-tetracarbonitrile
CID 171445898
4-isocyano-6-methyl-1,3,5-triazine-2-carbonitrile
CID 54297602
23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1,3,5,7,9,11,13,15,17(34),18(33),19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile
CID 58084878
10,11-difluoro-6,15-diisocyano-3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene-4,17-dicarbonitrile
CID 123550157
5-[2,4,6-tri(carbazol-9-yl)-3-(2-cyanopyrimidin-5-yl)-5-(2-isocyanopyrimidin-5-yl)phenyl]pyrimidine-2-carbonitrile
CID 140878323
5-[3-(2-cyanopyrimidin-5-yl)-5-(2-isocyanopyrimidin-5-yl)-2,4,6-tris(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]pyrimidine-2-carbonitrile
CID 140878436
10,11,12-triisocyano-3,6-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,9-tricarbonitrile
CID 140955973
pyrimido[4,5-a]acridine-2,4,5,6-tetracarbonitrile
CID 88636042
22,27-diisocyano-2,5,8,11,14,17,20,23,26,29-decazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene-6,7,12,13,21,28-hexacarbonitrile
CID 123955396
22,27-diisocyano-2,5,8,11,14,17,20,23,26,29-decazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene-6,7,12,13,21,28-hexacarbonitrile;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile
CID 158256825

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-3,5,9,11,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-6,10,17-tricarbonitrile?
The IUPAC name of 4-isocyano-3,5,9,11,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-6,10,17-tricarbonitrile (CID 123686965) is 4-isocyano-3,5,9,11,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-6,10,17-tricarbonitrile.
What is the SMILES notation for 4-isocyano-3,5,9,11,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-6,10,17-tricarbonitrile?
The canonical SMILES for 4-isocyano-3,5,9,11,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-6,10,17-tricarbonitrile is [C-]#[N+]c1nc(C#N)c2c3nc(C#N)ncc3c3cnc(C#N)nc3c2n1.
What is the InChIKey of 4-isocyano-3,5,9,11,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-6,10,17-tricarbonitrile?
The InChIKey is HUEPIGHQLVVRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H2N10/c1-20-16-23-9(2-17)12-13-7(5-21-10(3-18)24-13)8-6-22-11(4-19)25-14(8)15(12)26-16/h5-6H.
What are the key properties of 4-isocyano-3,5,9,11,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-6,10,17-tricarbonitrile?
4-isocyano-3,5,9,11,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-6,10,17-tricarbonitrile has a molecular weight of 334.26 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-3,5,9,11,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-6,10,17-tricarbonitrile is sourced from PubChem (CID 123686965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).