32-[4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-3-thia-32-azaoctacyclo[19.11.0.02,14.04,13.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),4(13),5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene

C52H30FN3S2 — CID 134549963

About 32-[4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-3-thia-32-azaoctacyclo[19.11.0.02,14.04,13.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),4(13),5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene

32-[4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-3-thia-32-azaoctacyclo[19.11.0.02,14.04,13.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),4(13),5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene (PubChem CID 134549963) has the molecular formula C52H30FN3S2 and a molecular weight of 779.97 g/mol. Its IUPAC name is 32-[4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-3-thia-32-azaoctacyclo[19.11.0.02,14.04,13.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),4(13),5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene.

Molecular Properties

• Compound Name: 32-[4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-3-thia-32-azaoctacyclo[19.11.0.02,14.04,13.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),4(13),5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene
• PubChem CID: 134549963
• Molecular Formula: C52H30FN3S2
• Molecular Weight: 779.97 g/mol
• Exact Mass: 779.19
• IUPAC Name: 32-[4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-3-thia-32-azaoctacyclo[19.11.0.02,14.04,13.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),4(13),5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene
• SMILES: FC1=CCC(c2nc3c(nc2-c2ccc(-n4c5c6ccccc6ccc5c5c6ccccc6c6c7ccc8ccccc8c7sc6c54)cc2)sc2ccccc23)C=C1
• InChI: InChI=1S/C52H30FN3S2/c53-33-23-17-31(18-24-33)45-46(55-52-47(54-45)39-15-7-8-16-42(39)57-52)32-19-25-34(26-20-32)56-48-35-11-3-1-9-29(35)21-27-40(48)43-37-13-5-6-14-38(37)44-41-28-22-30-10-2-4-12-36(30)50(41)58-51(44)49(43)56/h1-17,19-28,31H,18H2
• InChIKey: TWONVXIAJJHIOE-UHFFFAOYSA-N
• XLogP: 15.33
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.97
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 32-[4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-3-thia-32-azaoctacyclo[19.11.0.02,14.04,13.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),4(13),5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene?

The IUPAC name of 32-[4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-3-thia-32-azaoctacyclo[19.11.0.02,14.04,13.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),4(13),5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene (CID 134549963) is 32-[4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-3-thia-32-azaoctacyclo[19.11.0.02,14.04,13.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),4(13),5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene.

What is the SMILES notation for 32-[4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-3-thia-32-azaoctacyclo[19.11.0.02,14.04,13.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),4(13),5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene?

The canonical SMILES for 32-[4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-3-thia-32-azaoctacyclo[19.11.0.02,14.04,13.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),4(13),5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene is FC1=CCC(c2nc3c(nc2-c2ccc(-n4c5c6ccccc6ccc5c5c6ccccc6c6c7ccc8ccccc8c7sc6c54)cc2)sc2ccccc23)C=C1.

What is the InChIKey of 32-[4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-3-thia-32-azaoctacyclo[19.11.0.02,14.04,13.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),4(13),5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene?

The InChIKey is TWONVXIAJJHIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30FN3S2/c53-33-23-17-31(18-24-33)45-46(55-52-47(54-45)39-15-7-8-16-42(39)57-52)32-19-25-34(26-20-32)56-48-35-11-3-1-9-29(35)21-27-40(48)43-37-13-5-6-14-38(37)44-41-28-22-30-10-2-4-12-36(30)50(41)58-51(44)49(43)56/h1-17,19-28,31H,18H2.

What are the key properties of 32-[4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-3-thia-32-azaoctacyclo[19.11.0.02,14.04,13.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),4(13),5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene?

32-[4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-3-thia-32-azaoctacyclo[19.11.0.02,14.04,13.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),4(13),5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene has a molecular weight of 779.97 g/mol, XLogP of 15.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 32-[4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-3-thia-32-azaoctacyclo[19.11.0.02,14.04,13.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),4(13),5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene is sourced from PubChem (CID 134549963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).