10,13,16-triazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene-14,15-dicarbonitrile

C25H11N5 — CID 139436403

IUPAC10,13,16-triazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene-14,15-dicarbonitrile
SMILESN#Cc1nc2c3nc4ccccc4cc3c3ccc4ccccc4c3c2nc1C#N
InChIInChI=1S/C25H11N5/c26-12-20-21(13-27)30-25-23-18(11-15-6-2-4-8-19(15)28-23)17-10-9-14-5-1-3-7-16(14)22(17)24(25)29-20/h1-11H
InChIKeyTWGNMBKWSRMODT-UHFFFAOYSA-N
MW381.40 g/mol
LogP5.38
Rot. Bonds

About 10,13,16-triazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene-14,15-dicarbonitrile

10,13,16-triazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene-14,15-dicarbonitrile (PubChem CID 139436403) has the molecular formula C25H11N5 and a molecular weight of 381.40 g/mol. Its IUPAC name is 10,13,16-triazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene-14,15-dicarbonitrile.

Molecular Properties

Compound Name10,13,16-triazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene-14,15-dicarbonitrile
PubChem CID139436403
Molecular FormulaC25H11N5
Molecular Weight381.40 g/mol
Exact Mass381.10
IUPAC Name10,13,16-triazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene-14,15-dicarbonitrile
SMILESN#Cc1nc2c3nc4ccccc4cc3c3ccc4ccccc4c3c2nc1C#N
InChIInChI=1S/C25H11N5/c26-12-20-21(13-27)30-25-23-18(11-15-6-2-4-8-19(15)28-23)17-10-9-14-5-1-3-7-16(14)22(17)24(25)29-20/h1-11H
InChIKeyTWGNMBKWSRMODT-UHFFFAOYSA-N
XLogP5.38
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.40
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10,13,16-triazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene-14,15-dicarbonitrile with MolForge

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Related Compounds

4,5,10-triisocyano-9,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-11-carbonitrile
CID 140956153
3,6-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,23,25-tridecaene-4,5,10,11-tetracarbonitrile
CID 139436239
17-phenyl-30-azaheptacyclo[20.8.0.02,11.03,8.012,21.013,18.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13(18),14,16,19,22,24,26,28-pentadecaene
CID 154211959
10-azaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25,27,29-pentadecaene-14,15-dicarbonitrile;3,10-diazaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25,27,29-pentadecaene-14,15-dicarbonitrile;heptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25,27,29-pentadecaene-14,15-dicarbonitrile;3,5,8,10-tetrazaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25,27,29-pentadecaene-14,15-dicarbonitrile
CID 160968416
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
15-isocyano-13,16-diazaheptacyclo[16.12.0.02,11.05,10.012,17.019,24.025,30]triaconta-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25,27,29-pentadecaene-14-carbonitrile
CID 153456464
24-isocyano-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene-22-carbonitrile
CID 162773130
10-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,10-diazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,5,8,10-tetrazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile
CID 162257587
9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-4,5-dicarbonitrile
CID 139436460
pyrimido[4,5-a]acridine-2,4,5,6-tetracarbonitrile
CID 88636042
naphtho[2,3-f]quinoxaline-2,3-dicarbonitrile
CID 175438792
10,12,15-triazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene-13,14-dicarbonitrile
CID 139436028

Frequently Asked Questions

What is the IUPAC name of 10,13,16-triazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene-14,15-dicarbonitrile?
The IUPAC name of 10,13,16-triazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene-14,15-dicarbonitrile (CID 139436403) is 10,13,16-triazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene-14,15-dicarbonitrile.
What is the SMILES notation for 10,13,16-triazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene-14,15-dicarbonitrile?
The canonical SMILES for 10,13,16-triazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene-14,15-dicarbonitrile is N#Cc1nc2c3nc4ccccc4cc3c3ccc4ccccc4c3c2nc1C#N.
What is the InChIKey of 10,13,16-triazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene-14,15-dicarbonitrile?
The InChIKey is TWGNMBKWSRMODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H11N5/c26-12-20-21(13-27)30-25-23-18(11-15-6-2-4-8-19(15)28-23)17-10-9-14-5-1-3-7-16(14)22(17)24(25)29-20/h1-11H.
What are the key properties of 10,13,16-triazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene-14,15-dicarbonitrile?
10,13,16-triazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene-14,15-dicarbonitrile has a molecular weight of 381.40 g/mol, XLogP of 5.38, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13,16-triazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene-14,15-dicarbonitrile is sourced from PubChem (CID 139436403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).