27-oxa-13,41-dithia-9,45-diaza-6,48-diazoniapentadecacyclo[26.22.0.02,6.02,48.03,26.04,23.05,9.010,22.012,20.014,19.031,50.032,44.034,42.035,40.045,49]pentaconta-1(28),3(26),4(23),5,7,10(22),11,14,16,18,20,24,29,31(50),32(44),33,35,37,39,42,46,48-docosaene

C43H20N4OS2+2 — CID 157483669

About 27-oxa-13,41-dithia-9,45-diaza-6,48-diazoniapentadecacyclo[26.22.0.02,6.02,48.03,26.04,23.05,9.010,22.012,20.014,19.031,50.032,44.034,42.035,40.045,49]pentaconta-1(28),3(26),4(23),5,7,10(22),11,14,16,18,20,24,29,31(50),32(44),33,35,37,39,42,46,48-docosaene

27-oxa-13,41-dithia-9,45-diaza-6,48-diazoniapentadecacyclo[26.22.0.02,6.02,48.03,26.04,23.05,9.010,22.012,20.014,19.031,50.032,44.034,42.035,40.045,49]pentaconta-1(28),3(26),4(23),5,7,10(22),11,14,16,18,20,24,29,31(50),32(44),33,35,37,39,42,46,48-docosaene (PubChem CID 157483669) has the molecular formula C43H20N4OS2+2 and a molecular weight of 672.79 g/mol. Its IUPAC name is 27-oxa-13,41-dithia-9,45-diaza-6,48-diazoniapentadecacyclo[26.22.0.02,6.02,48.03,26.04,23.05,9.010,22.012,20.014,19.031,50.032,44.034,42.035,40.045,49]pentaconta-1(28),3(26),4(23),5,7,10(22),11,14,16,18,20,24,29,31(50),32(44),33,35,37,39,42,46,48-docosaene.

Molecular Properties

• Compound Name: 27-oxa-13,41-dithia-9,45-diaza-6,48-diazoniapentadecacyclo[26.22.0.02,6.02,48.03,26.04,23.05,9.010,22.012,20.014,19.031,50.032,44.034,42.035,40.045,49]pentaconta-1(28),3(26),4(23),5,7,10(22),11,14,16,18,20,24,29,31(50),32(44),33,35,37,39,42,46,48-docosaene
• PubChem CID: 157483669
• Molecular Formula: C43H20N4OS2+2
• Molecular Weight: 672.79 g/mol
• Exact Mass: 672.11
• IUPAC Name: 27-oxa-13,41-dithia-9,45-diaza-6,48-diazoniapentadecacyclo[26.22.0.02,6.02,48.03,26.04,23.05,9.010,22.012,20.014,19.031,50.032,44.034,42.035,40.045,49]pentaconta-1(28),3(26),4(23),5,7,10(22),11,14,16,18,20,24,29,31(50),32(44),33,35,37,39,42,46,48-docosaene
• SMILES: c1ccc2c(c1)sc1cc3c(cc12)c1ccc2c4c1c1n3cc[n+]1C41c3c(ccc4c5cc6c(cc5n5cc[n+]1c5c34)sc1ccccc16)O2
• InChI: InChI=1S/C43H20N4OS2/c1-3-7-33-21(5-1)27-17-25-23-9-11-31-39-37(23)41-44(29(25)19-35(27)49-33)13-15-46(41)43(39)40-32(48-31)12-10-24-26-18-28-22-6-2-4-8-34(22)50-36(28)20-30(26)45-14-16-47(43)42(45)38(24)40/h1-20H/q+2
• InChIKey: BDWGWNVRTFBDNK-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 25.81 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.79
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 27-oxa-13,41-dithia-9,45-diaza-6,48-diazoniapentadecacyclo[26.22.0.02,6.02,48.03,26.04,23.05,9.010,22.012,20.014,19.031,50.032,44.034,42.035,40.045,49]pentaconta-1(28),3(26),4(23),5,7,10(22),11,14,16,18,20,24,29,31(50),32(44),33,35,37,39,42,46,48-docosaene?

The IUPAC name of 27-oxa-13,41-dithia-9,45-diaza-6,48-diazoniapentadecacyclo[26.22.0.02,6.02,48.03,26.04,23.05,9.010,22.012,20.014,19.031,50.032,44.034,42.035,40.045,49]pentaconta-1(28),3(26),4(23),5,7,10(22),11,14,16,18,20,24,29,31(50),32(44),33,35,37,39,42,46,48-docosaene (CID 157483669) is 27-oxa-13,41-dithia-9,45-diaza-6,48-diazoniapentadecacyclo[26.22.0.02,6.02,48.03,26.04,23.05,9.010,22.012,20.014,19.031,50.032,44.034,42.035,40.045,49]pentaconta-1(28),3(26),4(23),5,7,10(22),11,14,16,18,20,24,29,31(50),32(44),33,35,37,39,42,46,48-docosaene.

What is the SMILES notation for 27-oxa-13,41-dithia-9,45-diaza-6,48-diazoniapentadecacyclo[26.22.0.02,6.02,48.03,26.04,23.05,9.010,22.012,20.014,19.031,50.032,44.034,42.035,40.045,49]pentaconta-1(28),3(26),4(23),5,7,10(22),11,14,16,18,20,24,29,31(50),32(44),33,35,37,39,42,46,48-docosaene?

The canonical SMILES for 27-oxa-13,41-dithia-9,45-diaza-6,48-diazoniapentadecacyclo[26.22.0.02,6.02,48.03,26.04,23.05,9.010,22.012,20.014,19.031,50.032,44.034,42.035,40.045,49]pentaconta-1(28),3(26),4(23),5,7,10(22),11,14,16,18,20,24,29,31(50),32(44),33,35,37,39,42,46,48-docosaene is c1ccc2c(c1)sc1cc3c(cc12)c1ccc2c4c1c1n3cc[n+]1C41c3c(ccc4c5cc6c(cc5n5cc[n+]1c5c34)sc1ccccc16)O2.

What is the InChIKey of 27-oxa-13,41-dithia-9,45-diaza-6,48-diazoniapentadecacyclo[26.22.0.02,6.02,48.03,26.04,23.05,9.010,22.012,20.014,19.031,50.032,44.034,42.035,40.045,49]pentaconta-1(28),3(26),4(23),5,7,10(22),11,14,16,18,20,24,29,31(50),32(44),33,35,37,39,42,46,48-docosaene?

The InChIKey is BDWGWNVRTFBDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H20N4OS2/c1-3-7-33-21(5-1)27-17-25-23-9-11-31-39-37(23)41-44(29(25)19-35(27)49-33)13-15-46(41)43(39)40-32(48-31)12-10-24-26-18-28-22-6-2-4-8-34(22)50-36(28)20-30(26)45-14-16-47(43)42(45)38(24)40/h1-20H/q+2.

What are the key properties of 27-oxa-13,41-dithia-9,45-diaza-6,48-diazoniapentadecacyclo[26.22.0.02,6.02,48.03,26.04,23.05,9.010,22.012,20.014,19.031,50.032,44.034,42.035,40.045,49]pentaconta-1(28),3(26),4(23),5,7,10(22),11,14,16,18,20,24,29,31(50),32(44),33,35,37,39,42,46,48-docosaene?

27-oxa-13,41-dithia-9,45-diaza-6,48-diazoniapentadecacyclo[26.22.0.02,6.02,48.03,26.04,23.05,9.010,22.012,20.014,19.031,50.032,44.034,42.035,40.045,49]pentaconta-1(28),3(26),4(23),5,7,10(22),11,14,16,18,20,24,29,31(50),32(44),33,35,37,39,42,46,48-docosaene has a molecular weight of 672.79 g/mol, XLogP of 10.15, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 27-oxa-13,41-dithia-9,45-diaza-6,48-diazoniapentadecacyclo[26.22.0.02,6.02,48.03,26.04,23.05,9.010,22.012,20.014,19.031,50.032,44.034,42.035,40.045,49]pentaconta-1(28),3(26),4(23),5,7,10(22),11,14,16,18,20,24,29,31(50),32(44),33,35,37,39,42,46,48-docosaene is sourced from PubChem (CID 157483669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).