8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(22),2,4,6,9(14),10,12,15(23),16,18,20-undecaene-12-carbonitrile

C23H12N2 — CID 146376411

IUPAC8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(22),2,4,6,9(14),10,12,15(23),16,18,20-undecaene-12-carbonitrile
SMILESN#Cc1ccc2c(c1)c1c3ccccc3cc3c4ccccc4n2c31
InChIInChI=1S/C23H12N2/c24-13-14-9-10-21-19(11-14)22-16-6-2-1-5-15(16)12-18-17-7-3-4-8-20(17)25(21)23(18)22/h1-12H
InChIKeyFCAAQNIDKZWDAG-UHFFFAOYSA-N
MW316.36 g/mol
LogP5.86
Rot. Bonds

About 8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(22),2,4,6,9(14),10,12,15(23),16,18,20-undecaene-12-carbonitrile

8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(22),2,4,6,9(14),10,12,15(23),16,18,20-undecaene-12-carbonitrile (PubChem CID 146376411) has the molecular formula C23H12N2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(22),2,4,6,9(14),10,12,15(23),16,18,20-undecaene-12-carbonitrile.

Molecular Properties

Compound Name8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(22),2,4,6,9(14),10,12,15(23),16,18,20-undecaene-12-carbonitrile
PubChem CID146376411
Molecular FormulaC23H12N2
Molecular Weight316.36 g/mol
Exact Mass316.10
IUPAC Name8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(22),2,4,6,9(14),10,12,15(23),16,18,20-undecaene-12-carbonitrile
SMILESN#Cc1ccc2c(c1)c1c3ccccc3cc3c4ccccc4n2c31
InChIInChI=1S/C23H12N2/c24-13-14-9-10-21-19(11-14)22-16-6-2-1-5-15(16)12-18-17-7-3-4-8-20(17)25(21)23(18)22/h1-12H
InChIKeyFCAAQNIDKZWDAG-UHFFFAOYSA-N
XLogP5.86
TPSA28.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.36
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(22),2,4,6,9(14),10,12,15(23),16,18,20-undecaene-12-carbonitrile with MolForge

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Related Compounds

2,14,26-triazadecacyclo[24.10.1.12,9.114,21.03,8.015,20.027,32.033,37.013,39.025,38]nonatriaconta-1(36),3(8),4,6,9(39),10,12,15,17,19,21(38),22,24,27,29,31,33(37),34-octadecaene-6-carbonitrile
CID 162480597
10,20-diazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene-7,13-dicarbonitrile
CID 164528744
1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.022,27.028,39.029,38.031,36.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20,22,24,26,28(39),29,31,33,35,37-nonadecaene
CID 162480295
5,15-di(carbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-10-carbonitrile
CID 134450403
5,15-bis(3-carbazol-9-ylcarbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-10-carbonitrile
CID 134450401
4-(N-[5-(4-cyano-N-(4-cyanophenyl)anilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]-4-isocyanoanilino)benzonitrile
CID 156625981
3-phenyl-3,22-diazaoctacyclo[13.13.1.14,8.02,13.016,21.022,29.023,28.012,30]triaconta-1,4,6,8(30),9,11,13,15(29),16(21),17,19,23(28),24,26-tetradecaene-19,25-dicarbonitrile
CID 164528942
14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene-5-carbonitrile
CID 170232059
26,26-dimethyl-1-azaoctacyclo[14.13.1.02,7.08,30.010,15.017,29.019,27.020,25]triaconta-2,4,6,8,10,12,14,16(30),17,19(27),20,22,24,28-tetradecaene
CID 146376501
4-[2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)quinazolin-4-yl]benzonitrile
CID 130260550
9-(6-carbazol-9-yl-2-pyridinyl)carbazole-3,6-dicarbonitrile
CID 118650226
1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,26.028,39.029,38.030,35.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20(39),21,23,25,27,29(38),30,32,34,36-nonadecaene;1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,26.028,39.029,38.031,36.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20(39),21,23,25,27,29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.022,27.028,39.029,38.031,36.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20,22,24,26,28(39),29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.028,39.029,38.030,35.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16(40),17,19,21,24(39),25,27,29(38),30,32,34,36-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.08,13.025,30.032,39.033,38.020,40]tetraconta-2(23),3,6,8,10,12,14,16(40),17,19,21,24(39),25,27,29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.08,13.026,31.032,39.033,38.020,40]tetraconta-2(23),3,6,8,10,12,14,16(40),17,19,21,24,26,28,30,32(39),33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.08,13.028,39.029,38.030,35.020,40]tetraconta-2(23),3,6,8,10,12,14,16(40),17,19,21,24(39),25,27,29(38),30,32,34,36-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.032,39.033,38.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16,18,20(40),21,24(39),25,27,29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.026,31.032,39.033,38.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16,18,20(40),21,24,26,28,30,32(39),33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.028,39.029,38.030,35.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16,18,20(40),21,24(39),25,27,29(38),30,32,34,36-nonadecaene
CID 163772543

Frequently Asked Questions

What is the IUPAC name of 8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(22),2,4,6,9(14),10,12,15(23),16,18,20-undecaene-12-carbonitrile?
The IUPAC name of 8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(22),2,4,6,9(14),10,12,15(23),16,18,20-undecaene-12-carbonitrile (CID 146376411) is 8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(22),2,4,6,9(14),10,12,15(23),16,18,20-undecaene-12-carbonitrile.
What is the SMILES notation for 8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(22),2,4,6,9(14),10,12,15(23),16,18,20-undecaene-12-carbonitrile?
The canonical SMILES for 8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(22),2,4,6,9(14),10,12,15(23),16,18,20-undecaene-12-carbonitrile is N#Cc1ccc2c(c1)c1c3ccccc3cc3c4ccccc4n2c31.
What is the InChIKey of 8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(22),2,4,6,9(14),10,12,15(23),16,18,20-undecaene-12-carbonitrile?
The InChIKey is FCAAQNIDKZWDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12N2/c24-13-14-9-10-21-19(11-14)22-16-6-2-1-5-15(16)12-18-17-7-3-4-8-20(17)25(21)23(18)22/h1-12H.
What are the key properties of 8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(22),2,4,6,9(14),10,12,15(23),16,18,20-undecaene-12-carbonitrile?
8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(22),2,4,6,9(14),10,12,15(23),16,18,20-undecaene-12-carbonitrile has a molecular weight of 316.36 g/mol, XLogP of 5.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(22),2,4,6,9(14),10,12,15(23),16,18,20-undecaene-12-carbonitrile is sourced from PubChem (CID 146376411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).