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;5-oxaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-oxaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene-4,5-dicarbonitrile;5-thiaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-thiaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile

C183H87N13O2S2 — CID 159180172

IUPAC9-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;5-oxaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-oxaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene-4,5-dicarbonitrile;5-thiaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-thiaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile
SMILESN#Cc1cc2c(cc1C#N)c1ncccc1c1c3ccccc3ccc21.N#Cc1cc2c3cc4c(cc3c3c5ccccc5c5ccccc5c3c2cc1C#N)oc1ccccc14.N#Cc1cc2c3cc4c(cc3c3c5ccccc5c5ccccc5c3c2cc1C#N)sc1ccccc14.N#Cc1cc2c3cc4oc5ccccc5c4cc3c3c4ccccc4c4ccccc4c3c2cc1C#N.N#Cc1cc2c3cc4sc5ccccc5c4cc3c3c4ccccc4c4ccccc4c3c2cc1C#N.N#Cc1cc2c3ccccc3c3c4ccccc4ccc3c2cc1C#N
InChIInChI=1S/2C34H16N2O.2C34H16N2S.C24H12N2.C23H11N3/c35-17-19-13-26-27-16-32-28(23-9-5-6-12-31(23)37-32)15-30(27)34-25-11-4-2-8-22(25)21-7-1-3-10-24(21)33(34)29(26)14-20(19)18-36;35-17-19-13-26-27-15-28-23-9-5-6-12-31(23)37-32(28)16-30(27)34-25-11-4-2-8-22(25)21-7-1-3-10-24(21)33(34)29(26)14-20(19)18-36;35-17-19-13-26-27-16-32-28(23-9-5-6-12-31(23)37-32)15-30(27)34-25-11-4-2-8-22(25)21-7-1-3-10-24(21)33(34)29(26)14-20(19)18-36;35-17-19-13-26-27-15-28-23-9-5-6-12-31(23)37-32(28)16-30(27)34-25-11-4-2-8-22(25)21-7-1-3-10-24(21)33(34)29(26)14-20(19)18-36;25-13-16-11-22-19-7-3-4-8-20(19)24-18-6-2-1-5-15(18)9-10-21(24)23(22)12-17(16)14-26;24-12-15-10-20-18-8-7-14-4-1-2-5-17(14)22(18)19-6-3-9-26-23(19)21(20)11-16(15)13-25/h4*1-16H;1-12H;1-11H
InChIKeyKMUATOAGVOUOEP-UHFFFAOYSA-N
MW2563.93 g/mol
LogP48.80
Rot. Bonds

About 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;5-oxaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-oxaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene-4,5-dicarbonitrile;5-thiaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-thiaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile

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;5-oxaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-oxaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene-4,5-dicarbonitrile;5-thiaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-thiaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile (PubChem CID 159180172) has the molecular formula C183H87N13O2S2 and a molecular weight of 2563.93 g/mol. Its IUPAC name is 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;5-oxaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-oxaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene-4,5-dicarbonitrile;5-thiaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-thiaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile.

Molecular Properties

Compound Name9-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;5-oxaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-oxaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene-4,5-dicarbonitrile;5-thiaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-thiaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile
PubChem CID159180172
Molecular FormulaC183H87N13O2S2
Molecular Weight2563.93 g/mol
Exact Mass2561.65
IUPAC Name9-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;5-oxaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-oxaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene-4,5-dicarbonitrile;5-thiaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-thiaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile
SMILESN#Cc1cc2c(cc1C#N)c1ncccc1c1c3ccccc3ccc21.N#Cc1cc2c3cc4c(cc3c3c5ccccc5c5ccccc5c3c2cc1C#N)oc1ccccc14.N#Cc1cc2c3cc4c(cc3c3c5ccccc5c5ccccc5c3c2cc1C#N)sc1ccccc14.N#Cc1cc2c3cc4oc5ccccc5c4cc3c3c4ccccc4c4ccccc4c3c2cc1C#N.N#Cc1cc2c3cc4sc5ccccc5c4cc3c3c4ccccc4c4ccccc4c3c2cc1C#N.N#Cc1cc2c3ccccc3c3c4ccccc4ccc3c2cc1C#N
InChIInChI=1S/2C34H16N2O.2C34H16N2S.C24H12N2.C23H11N3/c35-17-19-13-26-27-16-32-28(23-9-5-6-12-31(23)37-32)15-30(27)34-25-11-4-2-8-22(25)21-7-1-3-10-24(21)33(34)29(26)14-20(19)18-36;35-17-19-13-26-27-15-28-23-9-5-6-12-31(23)37-32(28)16-30(27)34-25-11-4-2-8-22(25)21-7-1-3-10-24(21)33(34)29(26)14-20(19)18-36;35-17-19-13-26-27-16-32-28(23-9-5-6-12-31(23)37-32)15-30(27)34-25-11-4-2-8-22(25)21-7-1-3-10-24(21)33(34)29(26)14-20(19)18-36;35-17-19-13-26-27-15-28-23-9-5-6-12-31(23)37-32(28)16-30(27)34-25-11-4-2-8-22(25)21-7-1-3-10-24(21)33(34)29(26)14-20(19)18-36;25-13-16-11-22-19-7-3-4-8-20(19)24-18-6-2-1-5-15(18)9-10-21(24)23(22)12-17(16)14-26;24-12-15-10-20-18-8-7-14-4-1-2-5-17(14)22(18)19-6-3-9-26-23(19)21(20)11-16(15)13-25/h4*1-16H;1-12H;1-11H
InChIKeyKMUATOAGVOUOEP-UHFFFAOYSA-N
XLogP48.80
TPSA324.65 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds
Heavy Atoms200
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002563.93
LogP ≤ 548.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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;5-oxaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-oxaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene-4,5-dicarbonitrile;5-thiaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-thiaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile with MolForge

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Related Compounds

3-dibenzothiophen-2-yl-8-[3-[(1E)-2-[4-(8-dibenzothiophen-4-yl-5,6-difluoro-1,10-phenanthrolin-3-yl)dibenzothiophen-2-yl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-5,6-difluoro-1,10-phenanthroline
CID 134446094
20-(4-Methoxyphenyl)-18-methyl-10-oxa-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;17-methyl-20-(9-phenylcarbazol-3-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-(9-phenylcarbazol-2-yl)-23-oxa-4-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene
CID 160627340
1-benzothiophen-2-ylboronic acid;(3-tert-butylphenyl)boronic acid;(4-tert-butylphenyl)boronic acid;(3-cyanophenyl)boronic acid;(4-cyanophenyl)boronic acid;dibenzofuran-4-ylboronic acid;[3-(2-methylpyrazol-3-yl)phenyl]boronic acid;(6-methylquinolin-5-yl)boronic acid;[3-methyl-4-(trifluoromethoxy)phenyl]boronic acid;(10-phenyl-9H-acridin-3-yl)boronic acid;(6-phenylmethoxynaphthalen-2-yl)boronic acid;(3-phenylmethoxyphenyl)boronic acid;(4-pyrazol-1-ylphenyl)boronic acid;(2,3,5,6-tetramethylphenyl)boronic acid
CID 160645185
1-(7-Tert-butyl-8-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3-methyl-1-benzothiophen-2-yl)isoquinolin-2-ium
CID 169033846
1-(7-Tert-butyl-8-fluoro-2-methyldibenzofuran-4-yl)-6-(3-methyl-1-benzothiophen-2-yl)isoquinoline
CID 170219905
2-(9-Fluoronaphtho[2,1-b][1]benzofuran-6-yl)-4-(3-methyl-1-benzothiophen-2-yl)pyridine
CID 171423680
9-[8-[3-(3-Dibenzofuran-2-ylphenyl)phenyl]dibenzothiophen-2-yl]pyrido[3,4-b]indole
CID 57544060
2-[2-[8-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-2-yl]phenyl]pyridine
CID 57958225
9-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]-3-[8-(2-pyridin-2-ylphenyl)dibenzothiophen-2-yl]carbazole
CID 57958268
9-Dibenzothiophen-2-yl-3-(8-pyridin-2-yldibenzofuran-2-yl)-6-(2-pyridin-2-ylphenyl)carbazole
CID 57958319
12-Phenyl-3,8-bis(8-phenyldibenzofuran-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 57997487
14-Phenyl-5,18-bis(8-phenyldibenzofuran-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 58004104

Frequently Asked Questions

What is the IUPAC name of 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;5-oxaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-oxaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene-4,5-dicarbonitrile;5-thiaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-thiaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile?
The IUPAC name of 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;5-oxaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-oxaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene-4,5-dicarbonitrile;5-thiaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-thiaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile (CID 159180172) is 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;5-oxaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-oxaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene-4,5-dicarbonitrile;5-thiaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-thiaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile.
What is the SMILES notation for 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;5-oxaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-oxaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene-4,5-dicarbonitrile;5-thiaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-thiaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile?
The canonical SMILES for 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;5-oxaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-oxaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene-4,5-dicarbonitrile;5-thiaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-thiaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile is N#Cc1cc2c(cc1C#N)c1ncccc1c1c3ccccc3ccc21.N#Cc1cc2c3cc4c(cc3c3c5ccccc5c5ccccc5c3c2cc1C#N)oc1ccccc14.N#Cc1cc2c3cc4c(cc3c3c5ccccc5c5ccccc5c3c2cc1C#N)sc1ccccc14.N#Cc1cc2c3cc4oc5ccccc5c4cc3c3c4ccccc4c4ccccc4c3c2cc1C#N.N#Cc1cc2c3cc4sc5ccccc5c4cc3c3c4ccccc4c4ccccc4c3c2cc1C#N.N#Cc1cc2c3ccccc3c3c4ccccc4ccc3c2cc1C#N.
What is the InChIKey of 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;5-oxaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-oxaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene-4,5-dicarbonitrile;5-thiaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-thiaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile?
The InChIKey is KMUATOAGVOUOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H16N2O.2C34H16N2S.C24H12N2.C23H11N3/c35-17-19-13-26-27-16-32-28(23-9-5-6-12-31(23)37-32)15-30(27)34-25-11-4-2-8-22(25)21-7-1-3-10-24(21)33(34)29(26)14-20(19)18-36;35-17-19-13-26-27-15-28-23-9-5-6-12-31(23)37-32(28)16-30(27)34-25-11-4-2-8-22(25)21-7-1-3-10-24(21)33(34)29(26)14-20(19)18-36;35-17-19-13-26-27-16-32-28(23-9-5-6-12-31(23)37-32)15-30(27)34-25-11-4-2-8-22(25)21-7-1-3-10-24(21)33(34)29(26)14-20(19)18-36;35-17-19-13-26-27-15-28-23-9-5-6-12-31(23)37-32(28)16-30(27)34-25-11-4-2-8-22(25)21-7-1-3-10-24(21)33(34)29(26)14-20(19)18-36;25-13-16-11-22-19-7-3-4-8-20(19)24-18-6-2-1-5-15(18)9-10-21(24)23(22)12-17(16)14-26;24-12-15-10-20-18-8-7-14-4-1-2-5-17(14)22(18)19-6-3-9-26-23(19)21(20)11-16(15)13-25/h4*1-16H;1-12H;1-11H.
What are the key properties of 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;5-oxaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-oxaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene-4,5-dicarbonitrile;5-thiaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-thiaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile?
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;5-oxaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-oxaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene-4,5-dicarbonitrile;5-thiaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-thiaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile has a molecular weight of 2563.93 g/mol, XLogP of 48.80, 0 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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;5-oxaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-oxaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene-4,5-dicarbonitrile;5-thiaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile;11-thiaoctacyclo[19.12.0.02,14.04,12.05,10.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,5,7,9,12,15(20),16,18,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile is sourced from PubChem (CID 159180172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).