3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-6-[7-[11-(4-benzo[a]carbazol-11-yl-2,3-dicyanophenyl)benzo[a]carbazol-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-12-yl]benzene-1,2-dicarbonitrile
C88H46N8 — CID 167175543
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-6-[7-[11-(4-benzo[a]carbazol-11-yl-2,3-dicyanophenyl)benzo[a]carbazol-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-12-yl]benzene-1,2-dicarbonitrile
SMILESN#Cc1c(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)ccc(-n2c3ccc4ccccc4c3c3c4cccc(-c5cccc6c5ccc5c7ccccc7n(-c7ccc(-n8c9ccccc9c9ccc%10ccccc%10c98)c(C#N)c7C#N)c65)c4ccc32)c1C#N
InChIInChI=1S/C88H46N8/c89-47-69-70(48-90)76(44-43-75(69)93-79-39-32-51-15-1-5-19-55(51)83(79)84-56-20-6-2-16-52(56)33-40-80(84)93)94-81-41-34-53-17-3-7-21-57(53)85(81)86-65-27-13-25-59(61(65)38-42-82(86)94)60-26-14-28-66-62(60)36-37-68-64-24-10-12-30-74(64)96(88(66)68)78-46-45-77(71(49-91)72(78)50-92)95-73-29-11-9-23-63(73)67-35-31-54-18-4-8-22-58(54)87(67)95/h1-46H
InChIKeyWAALATYCUYWMJK-UHFFFAOYSA-N
MW1215.39 g/mol
LogP22.15
Rot. Bonds5
About 3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-6-[7-[11-(4-benzo[a]carbazol-11-yl-2,3-dicyanophenyl)benzo[a]carbazol-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-12-yl]benzene-1,2-dicarbonitrile
3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-6-[7-[11-(4-benzo[a]carbazol-11-yl-2,3-dicyanophenyl)benzo[a]carbazol-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-12-yl]benzene-1,2-dicarbonitrile (PubChem CID 167175543) has the molecular formula C88H46N8 and a molecular weight of 1215.39 g/mol. Its IUPAC name is 3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-6-[7-[11-(4-benzo[a]carbazol-11-yl-2,3-dicyanophenyl)benzo[a]carbazol-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-12-yl]benzene-1,2-dicarbonitrile.
Molecular Properties
| Compound Name | 3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-6-[7-[11-(4-benzo[a]carbazol-11-yl-2,3-dicyanophenyl)benzo[a]carbazol-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-12-yl]benzene-1,2-dicarbonitrile |
|---|---|
| PubChem CID | 167175543 |
| Molecular Formula | C88H46N8 |
| Molecular Weight | 1215.39 g/mol |
| Exact Mass | 1214.38 |
| IUPAC Name | 3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-6-[7-[11-(4-benzo[a]carbazol-11-yl-2,3-dicyanophenyl)benzo[a]carbazol-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-12-yl]benzene-1,2-dicarbonitrile |
| SMILES | N#Cc1c(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)ccc(-n2c3ccc4ccccc4c3c3c4cccc(-c5cccc6c5ccc5c7ccccc7n(-c7ccc(-n8c9ccccc9c9ccc%10ccccc%10c98)c(C#N)c7C#N)c65)c4ccc32)c1C#N |
| InChI | InChI=1S/C88H46N8/c89-47-69-70(48-90)76(44-43-75(69)93-79-39-32-51-15-1-5-19-55(51)83(79)84-56-20-6-2-16-52(56)33-40-80(84)93)94-81-41-34-53-17-3-7-21-57(53)85(81)86-65-27-13-25-59(61(65)38-42-82(86)94)60-26-14-28-66-62(60)36-37-68-64-24-10-12-30-74(64)96(88(66)68)78-46-45-77(71(49-91)72(78)50-92)95-73-29-11-9-23-63(73)67-35-31-54-18-4-8-22-58(54)87(67)95/h1-46H |
| InChIKey | WAALATYCUYWMJK-UHFFFAOYSA-N |
| XLogP | 22.15 |
| TPSA | 114.88 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 96 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1215.39 |
| LogP ≤ 5 | 22.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of 3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-6-[7-[11-(4-benzo[a]carbazol-11-yl-2,3-dicyanophenyl)benzo[a]carbazol-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-12-yl]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-6-[7-[11-(4-benzo[a]carbazol-11-yl-2,3-dicyanophenyl)benzo[a]carbazol-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-12-yl]benzene-1,2-dicarbonitrile (CID 167175543) is 3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-6-[7-[11-(4-benzo[a]carbazol-11-yl-2,3-dicyanophenyl)benzo[a]carbazol-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-12-yl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-6-[7-[11-(4-benzo[a]carbazol-11-yl-2,3-dicyanophenyl)benzo[a]carbazol-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-12-yl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-6-[7-[11-(4-benzo[a]carbazol-11-yl-2,3-dicyanophenyl)benzo[a]carbazol-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-12-yl]benzene-1,2-dicarbonitrile is N#Cc1c(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)ccc(-n2c3ccc4ccccc4c3c3c4cccc(-c5cccc6c5ccc5c7ccccc7n(-c7ccc(-n8c9ccccc9c9ccc%10ccccc%10c98)c(C#N)c7C#N)c65)c4ccc32)c1C#N.
What is the InChIKey of 3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-6-[7-[11-(4-benzo[a]carbazol-11-yl-2,3-dicyanophenyl)benzo[a]carbazol-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-12-yl]benzene-1,2-dicarbonitrile?
The InChIKey is WAALATYCUYWMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H46N8/c89-47-69-70(48-90)76(44-43-75(69)93-79-39-32-51-15-1-5-19-55(51)83(79)84-56-20-6-2-16-52(56)33-40-80(84)93)94-81-41-34-53-17-3-7-21-57(53)85(81)86-65-27-13-25-59(61(65)38-42-82(86)94)60-26-14-28-66-62(60)36-37-68-64-24-10-12-30-74(64)96(88(66)68)78-46-45-77(71(49-91)72(78)50-92)95-73-29-11-9-23-63(73)67-35-31-54-18-4-8-22-58(54)87(67)95/h1-46H.
What are the key properties of 3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-6-[7-[11-(4-benzo[a]carbazol-11-yl-2,3-dicyanophenyl)benzo[a]carbazol-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-12-yl]benzene-1,2-dicarbonitrile?
3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-6-[7-[11-(4-benzo[a]carbazol-11-yl-2,3-dicyanophenyl)benzo[a]carbazol-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-12-yl]benzene-1,2-dicarbonitrile has a molecular weight of 1215.39 g/mol, XLogP of 22.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-6-[7-[11-(4-benzo[a]carbazol-11-yl-2,3-dicyanophenyl)benzo[a]carbazol-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-12-yl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 167175543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 167175543 — identifiers, structure, computed properties (public domain)
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