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

C23H11N3 — CID 139436354

IUPAC3-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
SMILESN#Cc1cc2c(cc1C#N)c1cccnc1c1cc3ccccc3cc21
InChIInChI=1S/C23H11N3/c24-12-16-10-19-18-6-3-7-26-23(18)22-9-15-5-2-1-4-14(15)8-21(22)20(19)11-17(16)13-25/h1-11H
InChIKeyOKSHQZPYSRHQEB-UHFFFAOYSA-N
MW329.36 g/mol
LogP5.44
Rot. Bonds

About 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

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 (PubChem CID 139436354) has the molecular formula C23H11N3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID139436354
Molecular FormulaC23H11N3
Molecular Weight329.36 g/mol
Exact Mass329.10
IUPAC Name3-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
SMILESN#Cc1cc2c(cc1C#N)c1cccnc1c1cc3ccccc3cc21
InChIInChI=1S/C23H11N3/c24-12-16-10-19-18-6-3-7-26-23(18)22-9-15-5-2-1-4-14(15)8-21(22)20(19)11-17(16)13-25/h1-11H
InChIKeyOKSHQZPYSRHQEB-UHFFFAOYSA-N
XLogP5.44
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.36
LogP ≤ 55.44
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'}

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Related Compounds

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
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
naphtho[2,3-f][1,10]phenanthroline
CID 15381524
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
11-methyl-3-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-10-carbonitrile
CID 163682115
naphthalene-2,3-dicarbonitrile
CID 601270
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
benzo[h]quinoline;naphthalene
CID 175017782
CID 87856781
CID 87856781
17-methyl-17,21-diazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,18,20(25),21,23-dodecaene
CID 140948896
4-methyl-5-oxa-11-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),3,7(12),8,10,13,15,17,19-decaene
CID 177109326
pyrazino[2,3-f][4,7]phenanthroline-2,3-dicarbonitrile
CID 624748

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc2c(cc1C#N)c1cccnc1c1cc3ccccc3cc21.
What is the InChIKey of 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?
The InChIKey is OKSHQZPYSRHQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11N3/c24-12-16-10-19-18-6-3-7-26-23(18)22-9-15-5-2-1-4-14(15)8-21(22)20(19)11-17(16)13-25/h1-11H.
What are the key properties of 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?
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 has a molecular weight of 329.36 g/mol, XLogP of 5.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139436354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).