10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene-13,14-dicarbonitrile

C26H13N3 — CID 139436396

IUPAC10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene-13,14-dicarbonitrile
SMILESN#Cc1cc2c3cc4ccccc4cc3c3cc4ccccc4n3c2cc1C#N
InChIInChI=1S/C26H13N3/c27-14-19-11-23-21-9-16-5-1-2-6-17(16)10-22(21)25-12-18-7-3-4-8-24(18)29(25)26(23)13-20(19)15-28/h1-13H
InChIKeyQCHPHLXMEAMBFT-UHFFFAOYSA-N
MW367.41 g/mol
LogP6.30
Rot. Bonds

About 10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene-13,14-dicarbonitrile

10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene-13,14-dicarbonitrile (PubChem CID 139436396) has the molecular formula C26H13N3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene-13,14-dicarbonitrile.

Molecular Properties

Compound Name10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene-13,14-dicarbonitrile
PubChem CID139436396
Molecular FormulaC26H13N3
Molecular Weight367.41 g/mol
Exact Mass367.11
IUPAC Name10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene-13,14-dicarbonitrile
SMILESN#Cc1cc2c3cc4ccccc4cc3c3cc4ccccc4n3c2cc1C#N
InChIInChI=1S/C26H13N3/c27-14-19-11-23-21-9-16-5-1-2-6-17(16)10-22(21)25-12-18-7-3-4-8-24(18)29(25)26(23)13-20(19)15-28/h1-13H
InChIKeyQCHPHLXMEAMBFT-UHFFFAOYSA-N
XLogP6.30
TPSA51.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.41
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene-13,14-dicarbonitrile with MolForge

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Related Compounds

10-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14-dicarbonitrile
CID 139436416
hexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-14,15-dicarbonitrile
CID 139436117
10-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14,15-tricarbonitrile
CID 139435959
naphthalene-2,3-dicarbonitrile
CID 601270
2,12-diazaheptacyclo[15.12.0.02,10.03,8.011,16.019,28.021,26]nonacosa-1(29),3,5,7,9,11(16),12,14,17,19,21,23,25,27-tetradecaene
CID 140949348
2,18-diazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(32),3,5,7,9,11,13(34),14,16,19,21,23,25,27,29(33),30-hexadecaene
CID 171595191
2,22,29-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene
CID 139436081
6-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene-10,11-dicarbonitrile
CID 139436457
3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene-10,11-dicarbonitrile
CID 139436354
anthracene-1-carbonitrile
CID 3036603
4-benzo[b]carbazol-5-yl-2-carbazol-9-ylbenzene-1,3-dicarbonitrile
CID 121329133
4-benzo[b]carbazol-5-yl-2-carbazol-9-yl-5-isocyanobenzonitrile
CID 153462231

Frequently Asked Questions

What is the IUPAC name of 10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene-13,14-dicarbonitrile?
The IUPAC name of 10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene-13,14-dicarbonitrile (CID 139436396) is 10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene-13,14-dicarbonitrile.
What is the SMILES notation for 10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene-13,14-dicarbonitrile?
The canonical SMILES for 10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene-13,14-dicarbonitrile is N#Cc1cc2c3cc4ccccc4cc3c3cc4ccccc4n3c2cc1C#N.
What is the InChIKey of 10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene-13,14-dicarbonitrile?
The InChIKey is QCHPHLXMEAMBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13N3/c27-14-19-11-23-21-9-16-5-1-2-6-17(16)10-22(21)25-12-18-7-3-4-8-24(18)29(25)26(23)13-20(19)15-28/h1-13H.
What are the key properties of 10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene-13,14-dicarbonitrile?
10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene-13,14-dicarbonitrile has a molecular weight of 367.41 g/mol, XLogP of 6.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene-13,14-dicarbonitrile is sourced from PubChem (CID 139436396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).