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

C56H34F2N2O2 — CID 139553773

About 14-[2,6-bis(3-fluorophenyl)-3,5-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)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(3-fluorophenyl)-3,5-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)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 139553773) has the molecular formula C56H34F2N2O2 and a molecular weight of 804.90 g/mol. Its IUPAC name is 14-[2,6-bis(3-fluorophenyl)-3,5-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)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(3-fluorophenyl)-3,5-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)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: 139553773
• Molecular Formula: C56H34F2N2O2
• Molecular Weight: 804.90 g/mol
• Exact Mass: 804.26
• IUPAC Name: 14-[2,6-bis(3-fluorophenyl)-3,5-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)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(F)c2)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2cccc(F)c2)c(C)c1-n1c2ccccc2c2c3c(ccc21)oc1ccccc13
• InChI: InChI=1S/C56H34F2N2O2/c1-31-49(33-13-11-15-35(57)29-33)56(60-42-22-8-4-18-38(42)52-44(60)26-28-48-54(52)40-20-6-10-24-46(40)62-48)50(34-14-12-16-36(58)30-34)32(2)55(31)59-41-21-7-3-17-37(41)51-43(59)25-27-47-53(51)39-19-5-9-23-45(39)61-47/h3-30H,1-2H3
• InChIKey: BCDYPXDBVJFQMU-UHFFFAOYSA-N
• XLogP: 15.91
• TPSA: 36.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.90
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 14-[2,6-bis(3-fluorophenyl)-3,5-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)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(3-fluorophenyl)-3,5-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)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 139553773) is 14-[2,6-bis(3-fluorophenyl)-3,5-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)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(3-fluorophenyl)-3,5-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)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(3-fluorophenyl)-3,5-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)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(F)c2)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2cccc(F)c2)c(C)c1-n1c2ccccc2c2c3c(ccc21)oc1ccccc13.

What is the InChIKey of 14-[2,6-bis(3-fluorophenyl)-3,5-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)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 BCDYPXDBVJFQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34F2N2O2/c1-31-49(33-13-11-15-35(57)29-33)56(60-42-22-8-4-18-38(42)52-44(60)26-28-48-54(52)40-20-6-10-24-46(40)62-48)50(34-14-12-16-36(58)30-34)32(2)55(31)59-41-21-7-3-17-37(41)51-43(59)25-27-47-53(51)39-19-5-9-23-45(39)61-47/h3-30H,1-2H3.

What are the key properties of 14-[2,6-bis(3-fluorophenyl)-3,5-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)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(3-fluorophenyl)-3,5-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)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 804.90 g/mol, XLogP of 15.91, 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(3-fluorophenyl)-3,5-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)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 139553773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).