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

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 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).