14-[2,6-bis(2-fluorophenyl)-4-(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)-3,5-bis(trifluoromethyl)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

C56H28F8N2O2 — CID 139552941

About 14-[2,6-bis(2-fluorophenyl)-4-(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)-3,5-bis(trifluoromethyl)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-[2,6-bis(2-fluorophenyl)-4-(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)-3,5-bis(trifluoromethyl)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 139552941) has the molecular formula C56H28F8N2O2 and a molecular weight of 912.84 g/mol. Its IUPAC name is 14-[2,6-bis(2-fluorophenyl)-4-(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)-3,5-bis(trifluoromethyl)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-[2,6-bis(2-fluorophenyl)-4-(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)-3,5-bis(trifluoromethyl)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: 139552941
• Molecular Formula: C56H28F8N2O2
• Molecular Weight: 912.84 g/mol
• Exact Mass: 912.20
• IUPAC Name: 14-[2,6-bis(2-fluorophenyl)-4-(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)-3,5-bis(trifluoromethyl)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: Fc1ccccc1-c1c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2ccccc2F)c(C(F)(F)F)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c1C(F)(F)F
• InChI: InChI=1S/C56H28F8N2O2/c57-35-19-7-1-13-29(35)49-51(55(59,60)61)54(66-38-22-10-4-16-32(38)46-40(66)26-28-44-48(46)34-18-6-12-24-42(34)68-44)52(56(62,63)64)50(30-14-2-8-20-36(30)58)53(49)65-37-21-9-3-15-31(37)45-39(65)25-27-43-47(45)33-17-5-11-23-41(33)67-43/h1-28H
• InChIKey: JFRUOAXDZVNREU-UHFFFAOYSA-N
• XLogP: 17.33
• TPSA: 36.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.84
LogP ≤ 5	17.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 14-[2,6-bis(2-fluorophenyl)-4-(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)-3,5-bis(trifluoromethyl)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-[2,6-bis(2-fluorophenyl)-4-(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)-3,5-bis(trifluoromethyl)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 139552941) is 14-[2,6-bis(2-fluorophenyl)-4-(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)-3,5-bis(trifluoromethyl)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-[2,6-bis(2-fluorophenyl)-4-(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)-3,5-bis(trifluoromethyl)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-[2,6-bis(2-fluorophenyl)-4-(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)-3,5-bis(trifluoromethyl)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 Fc1ccccc1-c1c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2ccccc2F)c(C(F)(F)F)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c1C(F)(F)F.

What is the InChIKey of 14-[2,6-bis(2-fluorophenyl)-4-(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)-3,5-bis(trifluoromethyl)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 JFRUOAXDZVNREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H28F8N2O2/c57-35-19-7-1-13-29(35)49-51(55(59,60)61)54(66-38-22-10-4-16-32(38)46-40(66)26-28-44-48(46)34-18-6-12-24-42(34)68-44)52(56(62,63)64)50(30-14-2-8-20-36(30)58)53(49)65-37-21-9-3-15-31(37)45-39(65)25-27-43-47(45)33-17-5-11-23-41(33)67-43/h1-28H.

What are the key properties of 14-[2,6-bis(2-fluorophenyl)-4-(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)-3,5-bis(trifluoromethyl)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-[2,6-bis(2-fluorophenyl)-4-(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)-3,5-bis(trifluoromethyl)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 912.84 g/mol, XLogP of 17.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2,6-bis(2-fluorophenyl)-4-(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)-3,5-bis(trifluoromethyl)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 139552941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).