40,44-dimethoxy-39,41-dimethyl-38,43-dithia-2,10,20,28,39,41-hexazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene

C40H26N6O2S2 — CID 58060934

About 40,44-dimethoxy-39,41-dimethyl-38,43-dithia-2,10,20,28,39,41-hexazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene

40,44-dimethoxy-39,41-dimethyl-38,43-dithia-2,10,20,28,39,41-hexazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene (PubChem CID 58060934) has the molecular formula C40H26N6O2S2 and a molecular weight of 686.82 g/mol. Its IUPAC name is 40,44-dimethoxy-39,41-dimethyl-38,43-dithia-2,10,20,28,39,41-hexazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene.

Molecular Properties

• Compound Name: 40,44-dimethoxy-39,41-dimethyl-38,43-dithia-2,10,20,28,39,41-hexazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene
• PubChem CID: 58060934
• Molecular Formula: C40H26N6O2S2
• Molecular Weight: 686.82 g/mol
• Exact Mass: 686.16
• IUPAC Name: 40,44-dimethoxy-39,41-dimethyl-38,43-dithia-2,10,20,28,39,41-hexazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene
• SMILES: COc1c2cccc1c1nc3c(ccc4ccc5c(nc(c6cccc(c6OC)c6nc7c8c(ccc9sc2nc98)ccc7n6C)n5C)c43)s1
• InChI: InChI=1S/C40H26N6O2S2/c1-45-25-15-11-19-13-17-27-33-29(19)31(25)41-37(45)21-7-5-8-22(35(21)47-3)38-42-32-26(46(38)2)16-12-20-14-18-28-34(30(20)32)44-40(50-28)24-10-6-9-23(36(24)48-4)39(43-33)49-27/h5-18H,1-4H3
• InChIKey: FHHGLUFFPFVOJH-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 79.88 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.82
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 40,44-dimethoxy-39,41-dimethyl-38,43-dithia-2,10,20,28,39,41-hexazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene?

The IUPAC name of 40,44-dimethoxy-39,41-dimethyl-38,43-dithia-2,10,20,28,39,41-hexazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene (CID 58060934) is 40,44-dimethoxy-39,41-dimethyl-38,43-dithia-2,10,20,28,39,41-hexazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene.

What is the SMILES notation for 40,44-dimethoxy-39,41-dimethyl-38,43-dithia-2,10,20,28,39,41-hexazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene?

The canonical SMILES for 40,44-dimethoxy-39,41-dimethyl-38,43-dithia-2,10,20,28,39,41-hexazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene is COc1c2cccc1c1nc3c(ccc4ccc5c(nc(c6cccc(c6OC)c6nc7c8c(ccc9sc2nc98)ccc7n6C)n5C)c43)s1.

What is the InChIKey of 40,44-dimethoxy-39,41-dimethyl-38,43-dithia-2,10,20,28,39,41-hexazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene?

The InChIKey is FHHGLUFFPFVOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N6O2S2/c1-45-25-15-11-19-13-17-27-33-29(19)31(25)41-37(45)21-7-5-8-22(35(21)47-3)38-42-32-26(46(38)2)16-12-20-14-18-28-34(30(20)32)44-40(50-28)24-10-6-9-23(36(24)48-4)39(43-33)49-27/h5-18H,1-4H3.

What are the key properties of 40,44-dimethoxy-39,41-dimethyl-38,43-dithia-2,10,20,28,39,41-hexazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene?

40,44-dimethoxy-39,41-dimethyl-38,43-dithia-2,10,20,28,39,41-hexazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene has a molecular weight of 686.82 g/mol, XLogP of 10.18, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 40,44-dimethoxy-39,41-dimethyl-38,43-dithia-2,10,20,28,39,41-hexazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene is sourced from PubChem (CID 58060934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).