5-phenyl-9-[3-[18-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-2-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-c]carbazole

C96H54N4O3S — CID 134223660

About 5-phenyl-9-[3-[18-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-2-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-c]carbazole

5-phenyl-9-[3-[18-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-2-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-c]carbazole (PubChem CID 134223660) has the molecular formula C96H54N4O3S and a molecular weight of 1343.58 g/mol. Its IUPAC name is 5-phenyl-9-[3-[18-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-2-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-phenyl-9-[3-[18-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-2-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 134223660
• Molecular Formula: C96H54N4O3S
• Molecular Weight: 1343.58 g/mol
• Exact Mass: 1342.39
• IUPAC Name: 5-phenyl-9-[3-[18-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-2-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-c]carbazole
• SMILES: c1ccc(-n2c3ccc(-c4ccc5c(c4)c4c6c(ccc4n5-c4cccc(-c5ccc7oc8c(ccc9c8c8cc(-c%10ccc%11c(c%10)c%10c%12c(ccc%10n%11-c%10ccccc%10)oc%10ccccc%10%12)ccc8n9-c8ccccc8)c7c5)c4)sc4ccccc46)cc3c3c4oc5ccccc5c4ccc32)cc1
• InChI: InChI=1S/C96H54N4O3S/c1-4-18-61(19-5-1)97-75-38-31-56(51-71(75)89-79(97)44-47-86-93(89)68-26-11-14-29-84(68)101-86)58-33-41-78-74(54-58)92-82(99(78)63-22-8-3-9-23-63)43-37-67-70-50-60(35-46-85(70)103-96(67)92)55-17-16-24-64(49-55)100-76-39-32-57(52-72(76)90-80(100)45-48-88-94(90)69-27-12-15-30-87(69)104-88)59-34-40-77-73(53-59)91-81(98(77)62-20-6-2-7-21-62)42-36-66-65-25-10-13-28-83(65)102-95(66)91/h1-54H
• InChIKey: ZETULBBLIZNFSV-UHFFFAOYSA-N
• XLogP: 27.14
• TPSA: 59.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1343.58
LogP ≤ 5	27.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-9-[3-[18-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-2-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 5-phenyl-9-[3-[18-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-2-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-c]carbazole (CID 134223660) is 5-phenyl-9-[3-[18-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-2-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-c]carbazole.

What is the SMILES notation for 5-phenyl-9-[3-[18-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-2-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 5-phenyl-9-[3-[18-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-2-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-c]carbazole is c1ccc(-n2c3ccc(-c4ccc5c(c4)c4c6c(ccc4n5-c4cccc(-c5ccc7oc8c(ccc9c8c8cc(-c%10ccc%11c(c%10)c%10c%12c(ccc%10n%11-c%10ccccc%10)oc%10ccccc%10%12)ccc8n9-c8ccccc8)c7c5)c4)sc4ccccc46)cc3c3c4oc5ccccc5c4ccc32)cc1.

What is the InChIKey of 5-phenyl-9-[3-[18-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-2-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-c]carbazole?

The InChIKey is ZETULBBLIZNFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H54N4O3S/c1-4-18-61(19-5-1)97-75-38-31-56(51-71(75)89-79(97)44-47-86-93(89)68-26-11-14-29-84(68)101-86)58-33-41-78-74(54-58)92-82(99(78)63-22-8-3-9-23-63)43-37-67-70-50-60(35-46-85(70)103-96(67)92)55-17-16-24-64(49-55)100-76-39-32-57(52-72(76)90-80(100)45-48-88-94(90)69-27-12-15-30-87(69)104-88)59-34-40-77-73(53-59)91-81(98(77)62-20-6-2-7-21-62)42-36-66-65-25-10-13-28-83(65)102-95(66)91/h1-54H.

What are the key properties of 5-phenyl-9-[3-[18-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-2-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-c]carbazole?

5-phenyl-9-[3-[18-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-2-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-c]carbazole has a molecular weight of 1343.58 g/mol, XLogP of 27.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-9-[3-[18-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-2-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 134223660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).