14-[5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-3-(trifluoromethyl)-2,4-bis[3-(trifluoromethyl)phenyl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C57H29F9N2O2 — CID 163647614

About 14-[5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-3-(trifluoromethyl)-2,4-bis[3-(trifluoromethyl)phenyl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14-[5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-3-(trifluoromethyl)-2,4-bis[3-(trifluoromethyl)phenyl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 163647614) has the molecular formula C57H29F9N2O2 and a molecular weight of 944.85 g/mol. Its IUPAC name is 14-[5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-3-(trifluoromethyl)-2,4-bis[3-(trifluoromethyl)phenyl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-[5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-3-(trifluoromethyl)-2,4-bis[3-(trifluoromethyl)phenyl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 163647614
• Molecular Formula: C57H29F9N2O2
• Molecular Weight: 944.85 g/mol
• Exact Mass: 944.21
• IUPAC Name: 14-[5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-3-(trifluoromethyl)-2,4-bis[3-(trifluoromethyl)phenyl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: FC(F)(F)c1cccc(-c2c(-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)cc(-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)c(-c3cccc(C(F)(F)F)c3)c2C(F)(F)F)c1
• InChI: InChI=1S/C57H29F9N2O2/c58-55(59,60)32-13-9-11-30(27-32)48-42(67-38-19-5-1-15-34(38)50-40(67)23-25-46-52(50)36-17-3-7-21-44(36)69-46)29-43(49(54(48)57(64,65)66)31-12-10-14-33(28-31)56(61,62)63)68-39-20-6-2-16-35(39)51-41(68)24-26-47-53(51)37-18-4-8-22-45(37)70-47/h1-29H
• InChIKey: IJPHWTLYWWJUHU-UHFFFAOYSA-N
• XLogP: 18.07
• TPSA: 36.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.85
LogP ≤ 5	18.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 14-[5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-3-(trifluoromethyl)-2,4-bis[3-(trifluoromethyl)phenyl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 14-[5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-3-(trifluoromethyl)-2,4-bis[3-(trifluoromethyl)phenyl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 163647614) is 14-[5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-3-(trifluoromethyl)-2,4-bis[3-(trifluoromethyl)phenyl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 14-[5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-3-(trifluoromethyl)-2,4-bis[3-(trifluoromethyl)phenyl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 14-[5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-3-(trifluoromethyl)-2,4-bis[3-(trifluoromethyl)phenyl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is FC(F)(F)c1cccc(-c2c(-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)cc(-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)c(-c3cccc(C(F)(F)F)c3)c2C(F)(F)F)c1.

What is the InChIKey of 14-[5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-3-(trifluoromethyl)-2,4-bis[3-(trifluoromethyl)phenyl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is IJPHWTLYWWJUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H29F9N2O2/c58-55(59,60)32-13-9-11-30(27-32)48-42(67-38-19-5-1-15-34(38)50-40(67)23-25-46-52(50)36-17-3-7-21-44(36)69-46)29-43(49(54(48)57(64,65)66)31-12-10-14-33(28-31)56(61,62)63)68-39-20-6-2-16-35(39)51-41(68)24-26-47-53(51)37-18-4-8-22-45(37)70-47/h1-29H.

What are the key properties of 14-[5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-3-(trifluoromethyl)-2,4-bis[3-(trifluoromethyl)phenyl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

14-[5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-3-(trifluoromethyl)-2,4-bis[3-(trifluoromethyl)phenyl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 944.85 g/mol, XLogP of 18.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-3-(trifluoromethyl)-2,4-bis[3-(trifluoromethyl)phenyl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 163647614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).