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

C24H11N5 — CID 139436028

IUPAC10,12,15-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
SMILESN#Cc1nc2c3ccc4ccccc4c3c3c4ccccc4cn3c2nc1C#N
InChIInChI=1S/C24H11N5/c25-11-19-20(12-26)28-24-22(27-19)18-10-9-14-5-1-3-7-16(14)21(18)23-17-8-4-2-6-15(17)13-29(23)24/h1-10,13H
InChIKeyPUSNUOBEGSOOTP-UHFFFAOYSA-N
MW369.39 g/mol
LogP5.09
Rot. Bonds

About 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

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 (PubChem CID 139436028) has the molecular formula C24H11N5 and a molecular weight of 369.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10,12,15-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
PubChem CID139436028
Molecular FormulaC24H11N5
Molecular Weight369.39 g/mol
Exact Mass369.10
IUPAC Name10,12,15-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
SMILESN#Cc1nc2c3ccc4ccccc4c3c3c4ccccc4cn3c2nc1C#N
InChIInChI=1S/C24H11N5/c25-11-19-20(12-26)28-24-22(27-19)18-10-9-14-5-1-3-7-16(14)21(18)23-17-8-4-2-6-15(17)13-29(23)24/h1-10,13H
InChIKeyPUSNUOBEGSOOTP-UHFFFAOYSA-N
XLogP5.09
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.39
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3,5-diphenyl-6,8,11-triazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene-9,10-dicarbonitrile
CID 139436563
10-azahexacyclo[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-12,13,14,15-tetracarbonitrile
CID 139436030
10,12-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 139436334
10,15-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 139436335
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
10-azaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.024,29]nonacosa-1(21),2,4,6,8,11(20),12,14,16,18,22,24,26,28-tetradecaene;10-azaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.024,29]nonacosa-1(21),2,4,6,8,11(20),12,14,16,18,22,24,26,28-tetradecaene;2-azaoctacyclo[19.12.0.02,10.04,9.011,20.012,17.022,27.028,33]tritriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,30,32-hexadecaene;13,14-diisocyano-10,12,15-triazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;15,16,17-triisocyano-10-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.024,29]nonacosa-1(21),2,4,6,8,11,13(18),14,16,19,22,24,26,28-tetradecaene-14-carbonitrile;13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-12-carbonitrile
CID 160978708
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-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene
CID 139436130
12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-3,4,5,6-tetracarbonitrile
CID 139436094
pyrazino[2,3-f][4,7]phenanthroline-2,3-dicarbonitrile
CID 624748
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1nc2c3ccc4ccccc4c3c3c4ccccc4cn3c2nc1C#N.
What is the InChIKey of 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?
The InChIKey is PUSNUOBEGSOOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11N5/c25-11-19-20(12-26)28-24-22(27-19)18-10-9-14-5-1-3-7-16(14)21(18)23-17-8-4-2-6-15(17)13-29(23)24/h1-10,13H.
What are the key properties of 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?
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 has a molecular weight of 369.39 g/mol, XLogP of 5.09, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139436028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).