14-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-(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

C58H38F2N2S2 — CID 139553230

About 14-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-(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-tert-butyl-4,6-bis(2-fluorophenyl)-3-(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 139553230) has the molecular formula C58H38F2N2S2 and a molecular weight of 865.09 g/mol. Its IUPAC name is 14-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-(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-tert-butyl-4,6-bis(2-fluorophenyl)-3-(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: 139553230
• Molecular Formula: C58H38F2N2S2
• Molecular Weight: 865.09 g/mol
• Exact Mass: 864.24
• IUPAC Name: 14-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-(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(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c(-c2ccccc2F)cc(-c2ccccc2F)c1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13
• InChI: InChI=1S/C58H38F2N2S2/c1-58(2,3)55-56(61-43-24-12-6-18-35(43)51-45(61)28-30-49-53(51)37-20-8-14-26-47(37)63-49)39(33-16-4-10-22-41(33)59)32-40(34-17-5-11-23-42(34)60)57(55)62-44-25-13-7-19-36(44)52-46(62)29-31-50-54(52)38-21-9-15-27-48(38)64-50/h4-32H,1-3H3
• InChIKey: OJENUGNJHVTYJJ-UHFFFAOYSA-N
• XLogP: 17.53
• TPSA: 9.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.09
LogP ≤ 5	17.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 14-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-(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-tert-butyl-4,6-bis(2-fluorophenyl)-3-(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 139553230) is 14-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-(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-tert-butyl-4,6-bis(2-fluorophenyl)-3-(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-tert-butyl-4,6-bis(2-fluorophenyl)-3-(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(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c(-c2ccccc2F)cc(-c2ccccc2F)c1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13.

What is the InChIKey of 14-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-(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 OJENUGNJHVTYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38F2N2S2/c1-58(2,3)55-56(61-43-24-12-6-18-35(43)51-45(61)28-30-49-53(51)37-20-8-14-26-47(37)63-49)39(33-16-4-10-22-41(33)59)32-40(34-17-5-11-23-42(34)60)57(55)62-44-25-13-7-19-36(44)52-46(62)29-31-50-54(52)38-21-9-15-27-48(38)64-50/h4-32H,1-3H3.

What are the key properties of 14-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-(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-tert-butyl-4,6-bis(2-fluorophenyl)-3-(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 865.09 g/mol, XLogP of 17.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-(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 139553230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).