14-[2,6-dimethyl-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[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

C58H34F6N2O2 — CID 139553719

About 14-[2,6-dimethyl-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[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-[2,6-dimethyl-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[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 139553719) has the molecular formula C58H34F6N2O2 and a molecular weight of 904.91 g/mol. Its IUPAC name is 14-[2,6-dimethyl-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[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-[2,6-dimethyl-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[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: 139553719
• Molecular Formula: C58H34F6N2O2
• Molecular Weight: 904.91 g/mol
• Exact Mass: 904.25
• IUPAC Name: 14-[2,6-dimethyl-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[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: Cc1c(-c2cccc(C(F)(F)F)c2)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2cccc(C(F)(F)F)c2)c(C)c1-n1c2ccccc2c2c3c(ccc21)oc1ccccc13
• InChI: InChI=1S/C58H34F6N2O2/c1-31-49(33-13-11-15-35(29-33)57(59,60)61)56(66-42-22-8-4-18-38(42)52-44(66)26-28-48-54(52)40-20-6-10-24-46(40)68-48)50(34-14-12-16-36(30-34)58(62,63)64)32(2)55(31)65-41-21-7-3-17-37(41)51-43(65)25-27-47-53(51)39-19-5-9-23-45(39)67-47/h3-30H,1-2H3
• InChIKey: FYKILAWQXNQXEA-UHFFFAOYSA-N
• XLogP: 17.67
• 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	904.91
LogP ≤ 5	17.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 14-[2,6-dimethyl-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[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-[2,6-dimethyl-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[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 139553719) is 14-[2,6-dimethyl-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[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-[2,6-dimethyl-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[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-[2,6-dimethyl-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[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 Cc1c(-c2cccc(C(F)(F)F)c2)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2cccc(C(F)(F)F)c2)c(C)c1-n1c2ccccc2c2c3c(ccc21)oc1ccccc13.

What is the InChIKey of 14-[2,6-dimethyl-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[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 FYKILAWQXNQXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34F6N2O2/c1-31-49(33-13-11-15-35(29-33)57(59,60)61)56(66-42-22-8-4-18-38(42)52-44(66)26-28-48-54(52)40-20-6-10-24-46(40)68-48)50(34-14-12-16-36(30-34)58(62,63)64)32(2)55(31)65-41-21-7-3-17-37(41)51-43(65)25-27-47-53(51)39-19-5-9-23-45(39)67-47/h3-30H,1-2H3.

What are the key properties of 14-[2,6-dimethyl-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[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-[2,6-dimethyl-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[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 904.91 g/mol, XLogP of 17.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2,6-dimethyl-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[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 139553719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).