7,8,19,20,36,37,40,41-octafluoro-13,38-dimethoxy-29-thia-28,30-diazaoctacyclo[24.5.2.22,5.26,9.212,15.218,21.222,25.027,31]tritetraconta-1(32),2(43),3,5(42),6,8,10,12(39),13,15(38),16,18(37),19,21(36),22,24,26(33),27,30,34,40-henicosaene

C42H22F8N2O2S — CID 140924259

About 7,8,19,20,36,37,40,41-octafluoro-13,38-dimethoxy-29-thia-28,30-diazaoctacyclo[24.5.2.22,5.26,9.212,15.218,21.222,25.027,31]tritetraconta-1(32),2(43),3,5(42),6,8,10,12(39),13,15(38),16,18(37),19,21(36),22,24,26(33),27,30,34,40-henicosaene

7,8,19,20,36,37,40,41-octafluoro-13,38-dimethoxy-29-thia-28,30-diazaoctacyclo[24.5.2.22,5.26,9.212,15.218,21.222,25.027,31]tritetraconta-1(32),2(43),3,5(42),6,8,10,12(39),13,15(38),16,18(37),19,21(36),22,24,26(33),27,30,34,40-henicosaene (PubChem CID 140924259) has the molecular formula C42H22F8N2O2S and a molecular weight of 770.70 g/mol. Its IUPAC name is 7,8,19,20,36,37,40,41-octafluoro-13,38-dimethoxy-29-thia-28,30-diazaoctacyclo[24.5.2.22,5.26,9.212,15.218,21.222,25.027,31]tritetraconta-1(32),2(43),3,5(42),6,8,10,12(39),13,15(38),16,18(37),19,21(36),22,24,26(33),27,30,34,40-henicosaene.

Molecular Properties

• Compound Name: 7,8,19,20,36,37,40,41-octafluoro-13,38-dimethoxy-29-thia-28,30-diazaoctacyclo[24.5.2.22,5.26,9.212,15.218,21.222,25.027,31]tritetraconta-1(32),2(43),3,5(42),6,8,10,12(39),13,15(38),16,18(37),19,21(36),22,24,26(33),27,30,34,40-henicosaene
• PubChem CID: 140924259
• Molecular Formula: C42H22F8N2O2S
• Molecular Weight: 770.70 g/mol
• Exact Mass: 770.13
• IUPAC Name: 7,8,19,20,36,37,40,41-octafluoro-13,38-dimethoxy-29-thia-28,30-diazaoctacyclo[24.5.2.22,5.26,9.212,15.218,21.222,25.027,31]tritetraconta-1(32),2(43),3,5(42),6,8,10,12(39),13,15(38),16,18(37),19,21(36),22,24,26(33),27,30,34,40-henicosaene
• SMILES: COc1cc2c(OC)cc1C=Cc1c(F)c(F)c(c(F)c1F)-c1ccc(cc1)-c1ccc(c3nsnc13)-c1ccc(cc1)-c1c(F)c(F)c(c(F)c1F)C=C2
• InChI: InChI=1S/C42H22F8N2O2S/c1-53-29-17-24-12-14-28-35(45)39(49)32(40(50)36(28)46)22-9-5-20(6-10-22)26-16-15-25(41-42(26)52-55-51-41)19-3-7-21(8-4-19)31-37(47)33(43)27(34(44)38(31)48)13-11-23(29)18-30(24)54-2/h3-18H,1-2H3/b13-11?,14-12?,23-11?,24-12?,25-19-,26-20-,27-13?,28-14?,31-21-,32-22-
• InChIKey: TYFDQUGOPDBVOJ-GQAZBJTNSA-N
• XLogP: 12.14
• TPSA: 44.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.70
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,8,19,20,36,37,40,41-octafluoro-13,38-dimethoxy-29-thia-28,30-diazaoctacyclo[24.5.2.22,5.26,9.212,15.218,21.222,25.027,31]tritetraconta-1(32),2(43),3,5(42),6,8,10,12(39),13,15(38),16,18(37),19,21(36),22,24,26(33),27,30,34,40-henicosaene?

The IUPAC name of 7,8,19,20,36,37,40,41-octafluoro-13,38-dimethoxy-29-thia-28,30-diazaoctacyclo[24.5.2.22,5.26,9.212,15.218,21.222,25.027,31]tritetraconta-1(32),2(43),3,5(42),6,8,10,12(39),13,15(38),16,18(37),19,21(36),22,24,26(33),27,30,34,40-henicosaene (CID 140924259) is 7,8,19,20,36,37,40,41-octafluoro-13,38-dimethoxy-29-thia-28,30-diazaoctacyclo[24.5.2.22,5.26,9.212,15.218,21.222,25.027,31]tritetraconta-1(32),2(43),3,5(42),6,8,10,12(39),13,15(38),16,18(37),19,21(36),22,24,26(33),27,30,34,40-henicosaene.

What is the SMILES notation for 7,8,19,20,36,37,40,41-octafluoro-13,38-dimethoxy-29-thia-28,30-diazaoctacyclo[24.5.2.22,5.26,9.212,15.218,21.222,25.027,31]tritetraconta-1(32),2(43),3,5(42),6,8,10,12(39),13,15(38),16,18(37),19,21(36),22,24,26(33),27,30,34,40-henicosaene?

The canonical SMILES for 7,8,19,20,36,37,40,41-octafluoro-13,38-dimethoxy-29-thia-28,30-diazaoctacyclo[24.5.2.22,5.26,9.212,15.218,21.222,25.027,31]tritetraconta-1(32),2(43),3,5(42),6,8,10,12(39),13,15(38),16,18(37),19,21(36),22,24,26(33),27,30,34,40-henicosaene is COc1cc2c(OC)cc1C=Cc1c(F)c(F)c(c(F)c1F)-c1ccc(cc1)-c1ccc(c3nsnc13)-c1ccc(cc1)-c1c(F)c(F)c(c(F)c1F)C=C2.

What is the InChIKey of 7,8,19,20,36,37,40,41-octafluoro-13,38-dimethoxy-29-thia-28,30-diazaoctacyclo[24.5.2.22,5.26,9.212,15.218,21.222,25.027,31]tritetraconta-1(32),2(43),3,5(42),6,8,10,12(39),13,15(38),16,18(37),19,21(36),22,24,26(33),27,30,34,40-henicosaene?

The InChIKey is TYFDQUGOPDBVOJ-GQAZBJTNSA-N. The full InChI is InChI=1S/C42H22F8N2O2S/c1-53-29-17-24-12-14-28-35(45)39(49)32(40(50)36(28)46)22-9-5-20(6-10-22)26-16-15-25(41-42(26)52-55-51-41)19-3-7-21(8-4-19)31-37(47)33(43)27(34(44)38(31)48)13-11-23(29)18-30(24)54-2/h3-18H,1-2H3/b13-11?,14-12?,23-11?,24-12?,25-19-,26-20-,27-13?,28-14?,31-21-,32-22-.

What are the key properties of 7,8,19,20,36,37,40,41-octafluoro-13,38-dimethoxy-29-thia-28,30-diazaoctacyclo[24.5.2.22,5.26,9.212,15.218,21.222,25.027,31]tritetraconta-1(32),2(43),3,5(42),6,8,10,12(39),13,15(38),16,18(37),19,21(36),22,24,26(33),27,30,34,40-henicosaene?

7,8,19,20,36,37,40,41-octafluoro-13,38-dimethoxy-29-thia-28,30-diazaoctacyclo[24.5.2.22,5.26,9.212,15.218,21.222,25.027,31]tritetraconta-1(32),2(43),3,5(42),6,8,10,12(39),13,15(38),16,18(37),19,21(36),22,24,26(33),27,30,34,40-henicosaene has a molecular weight of 770.70 g/mol, XLogP of 12.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8,19,20,36,37,40,41-octafluoro-13,38-dimethoxy-29-thia-28,30-diazaoctacyclo[24.5.2.22,5.26,9.212,15.218,21.222,25.027,31]tritetraconta-1(32),2(43),3,5(42),6,8,10,12(39),13,15(38),16,18(37),19,21(36),22,24,26(33),27,30,34,40-henicosaene is sourced from PubChem (CID 140924259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).