14-[2,6-ditert-butyl-3,5-bis(2-fluorophenyl)-4-(9-thia-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-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C62H46F2N2S2 — CID 139552931

About 14-[2,6-ditert-butyl-3,5-bis(2-fluorophenyl)-4-(9-thia-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-thia-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-ditert-butyl-3,5-bis(2-fluorophenyl)-4-(9-thia-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-thia-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 139552931) has the molecular formula C62H46F2N2S2 and a molecular weight of 921.19 g/mol. Its IUPAC name is 14-[2,6-ditert-butyl-3,5-bis(2-fluorophenyl)-4-(9-thia-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-thia-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-ditert-butyl-3,5-bis(2-fluorophenyl)-4-(9-thia-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-thia-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: 139552931
• Molecular Formula: C62H46F2N2S2
• Molecular Weight: 921.19 g/mol
• Exact Mass: 920.31
• IUPAC Name: 14-[2,6-ditert-butyl-3,5-bis(2-fluorophenyl)-4-(9-thia-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-thia-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: CC(C)(C)c1c(-c2ccccc2F)c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c(-c2ccccc2F)c(C(C)(C)C)c1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13
• InChI: InChI=1S/C62H46F2N2S2/c1-61(2,3)57-55(35-19-7-13-25-41(35)63)59(65-43-27-15-9-21-37(43)51-45(65)31-33-49-53(51)39-23-11-17-29-47(39)67-49)56(36-20-8-14-26-42(36)64)58(62(4,5)6)60(57)66-44-28-16-10-22-38(44)52-46(66)32-34-50-54(52)40-24-12-18-30-48(40)68-50/h7-34H,1-6H3
• InChIKey: OCNMMFGUCWPKBR-UHFFFAOYSA-N
• XLogP: 18.82
• TPSA: 9.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.19
LogP ≤ 5	18.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 14-[2,6-ditert-butyl-3,5-bis(2-fluorophenyl)-4-(9-thia-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-thia-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-ditert-butyl-3,5-bis(2-fluorophenyl)-4-(9-thia-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-thia-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 139552931) is 14-[2,6-ditert-butyl-3,5-bis(2-fluorophenyl)-4-(9-thia-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-thia-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-ditert-butyl-3,5-bis(2-fluorophenyl)-4-(9-thia-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-thia-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-ditert-butyl-3,5-bis(2-fluorophenyl)-4-(9-thia-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-thia-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 CC(C)(C)c1c(-c2ccccc2F)c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c(-c2ccccc2F)c(C(C)(C)C)c1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13.

What is the InChIKey of 14-[2,6-ditert-butyl-3,5-bis(2-fluorophenyl)-4-(9-thia-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-thia-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 OCNMMFGUCWPKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46F2N2S2/c1-61(2,3)57-55(35-19-7-13-25-41(35)63)59(65-43-27-15-9-21-37(43)51-45(65)31-33-49-53(51)39-23-11-17-29-47(39)67-49)56(36-20-8-14-26-42(36)64)58(62(4,5)6)60(57)66-44-28-16-10-22-38(44)52-46(66)32-34-50-54(52)40-24-12-18-30-48(40)68-50/h7-34H,1-6H3.

What are the key properties of 14-[2,6-ditert-butyl-3,5-bis(2-fluorophenyl)-4-(9-thia-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-thia-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-ditert-butyl-3,5-bis(2-fluorophenyl)-4-(9-thia-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-thia-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 921.19 g/mol, XLogP of 18.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2,6-ditert-butyl-3,5-bis(2-fluorophenyl)-4-(9-thia-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-thia-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 139552931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).