12-phenyl-3-(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)-9-[14-phenyl-18-(12-phenyl-[1]benzofuro[2,3-a]carbazol-3-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-11-yl]-[1]benzofuro[2,3-a]carbazole

C96H54N4O3S — CID 134223677

About 12-phenyl-3-(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)-9-[14-phenyl-18-(12-phenyl-[1]benzofuro[2,3-a]carbazol-3-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-11-yl]-[1]benzofuro[2,3-a]carbazole

12-phenyl-3-(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)-9-[14-phenyl-18-(12-phenyl-[1]benzofuro[2,3-a]carbazol-3-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-11-yl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 134223677) has the molecular formula C96H54N4O3S and a molecular weight of 1343.58 g/mol. Its IUPAC name is 12-phenyl-3-(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)-9-[14-phenyl-18-(12-phenyl-[1]benzofuro[2,3-a]carbazol-3-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-11-yl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-phenyl-3-(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)-9-[14-phenyl-18-(12-phenyl-[1]benzofuro[2,3-a]carbazol-3-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-11-yl]-[1]benzofuro[2,3-a]carbazole
• PubChem CID: 134223677
• Molecular Formula: C96H54N4O3S
• Molecular Weight: 1343.58 g/mol
• Exact Mass: 1342.39
• IUPAC Name: 12-phenyl-3-(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)-9-[14-phenyl-18-(12-phenyl-[1]benzofuro[2,3-a]carbazol-3-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-11-yl]-[1]benzofuro[2,3-a]carbazole
• SMILES: c1ccc(-n2c3ccc(-c4ccc5c(c4)c4ccc6c7ccc(-c8cc9c(c%10cc(-c%11ccc%12c(c%11)c%11ccc%13c%14ccccc%14oc%13c%11n%12-c%11ccccc%11)ccc%10n9-c9ccccc9)c9c8sc8ccccc89)cc7oc6c4n5-c4ccccc4)cc3c3c4c(ccc32)oc2ccccc24)cc1
• InChI: InChI=1S/C96H54N4O3S/c1-5-19-60(20-6-1)97-79-45-36-57(51-75(79)88-81(97)47-48-85-90(88)70-28-14-17-31-84(70)101-85)55-34-44-78-74(49-55)67-40-42-69-65-38-33-59(53-86(65)103-95(69)93(67)100(78)63-25-11-4-12-26-63)72-54-82-89(91-71-29-15-18-32-87(71)104-96(72)91)76-52-58(37-46-80(76)98(82)61-21-7-2-8-22-61)56-35-43-77-73(50-56)66-39-41-68-64-27-13-16-30-83(64)102-94(68)92(66)99(77)62-23-9-3-10-24-62/h1-54H
• InChIKey: UHPHRPDPRIWVJG-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 12-phenyl-3-(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)-9-[14-phenyl-18-(12-phenyl-[1]benzofuro[2,3-a]carbazol-3-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-11-yl]-[1]benzofuro[2,3-a]carbazole?

The IUPAC name of 12-phenyl-3-(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)-9-[14-phenyl-18-(12-phenyl-[1]benzofuro[2,3-a]carbazol-3-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-11-yl]-[1]benzofuro[2,3-a]carbazole (CID 134223677) is 12-phenyl-3-(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)-9-[14-phenyl-18-(12-phenyl-[1]benzofuro[2,3-a]carbazol-3-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-11-yl]-[1]benzofuro[2,3-a]carbazole.

What is the SMILES notation for 12-phenyl-3-(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)-9-[14-phenyl-18-(12-phenyl-[1]benzofuro[2,3-a]carbazol-3-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-11-yl]-[1]benzofuro[2,3-a]carbazole?

The canonical SMILES for 12-phenyl-3-(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)-9-[14-phenyl-18-(12-phenyl-[1]benzofuro[2,3-a]carbazol-3-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-11-yl]-[1]benzofuro[2,3-a]carbazole is c1ccc(-n2c3ccc(-c4ccc5c(c4)c4ccc6c7ccc(-c8cc9c(c%10cc(-c%11ccc%12c(c%11)c%11ccc%13c%14ccccc%14oc%13c%11n%12-c%11ccccc%11)ccc%10n9-c9ccccc9)c9c8sc8ccccc89)cc7oc6c4n5-c4ccccc4)cc3c3c4c(ccc32)oc2ccccc24)cc1.

What is the InChIKey of 12-phenyl-3-(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)-9-[14-phenyl-18-(12-phenyl-[1]benzofuro[2,3-a]carbazol-3-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-11-yl]-[1]benzofuro[2,3-a]carbazole?

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

What are the key properties of 12-phenyl-3-(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)-9-[14-phenyl-18-(12-phenyl-[1]benzofuro[2,3-a]carbazol-3-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-11-yl]-[1]benzofuro[2,3-a]carbazole?

12-phenyl-3-(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)-9-[14-phenyl-18-(12-phenyl-[1]benzofuro[2,3-a]carbazol-3-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-11-yl]-[1]benzofuro[2,3-a]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 12-phenyl-3-(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)-9-[14-phenyl-18-(12-phenyl-[1]benzofuro[2,3-a]carbazol-3-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-11-yl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 134223677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).