8,10,14,16,20,27,31,38,45,47-decamethyl-42,43-dioxa-8,16,24,34,45,47-hexaza-2,6-diazoniatetradecacyclo[20.20.2.123,26.125,29.132,35.01,6.02,17.03,15.04,12.05,9.07,40.018,44.036,41.033,46]heptatetraconta-2(17),3(15),4(12),5(9),6,10,13,18,20,22(44),23,25,27,29(46),30,32,34,36(41),37,39-icosaene

C47H38N8O2+2 — CID 58060949

About 8,10,14,16,20,27,31,38,45,47-decamethyl-42,43-dioxa-8,16,24,34,45,47-hexaza-2,6-diazoniatetradecacyclo[20.20.2.123,26.125,29.132,35.01,6.02,17.03,15.04,12.05,9.07,40.018,44.036,41.033,46]heptatetraconta-2(17),3(15),4(12),5(9),6,10,13,18,20,22(44),23,25,27,29(46),30,32,34,36(41),37,39-icosaene

8,10,14,16,20,27,31,38,45,47-decamethyl-42,43-dioxa-8,16,24,34,45,47-hexaza-2,6-diazoniatetradecacyclo[20.20.2.123,26.125,29.132,35.01,6.02,17.03,15.04,12.05,9.07,40.018,44.036,41.033,46]heptatetraconta-2(17),3(15),4(12),5(9),6,10,13,18,20,22(44),23,25,27,29(46),30,32,34,36(41),37,39-icosaene (PubChem CID 58060949) has the molecular formula C47H38N8O2+2 and a molecular weight of 746.87 g/mol. Its IUPAC name is 8,10,14,16,20,27,31,38,45,47-decamethyl-42,43-dioxa-8,16,24,34,45,47-hexaza-2,6-diazoniatetradecacyclo[20.20.2.123,26.125,29.132,35.01,6.02,17.03,15.04,12.05,9.07,40.018,44.036,41.033,46]heptatetraconta-2(17),3(15),4(12),5(9),6,10,13,18,20,22(44),23,25,27,29(46),30,32,34,36(41),37,39-icosaene.

Molecular Properties

• Compound Name: 8,10,14,16,20,27,31,38,45,47-decamethyl-42,43-dioxa-8,16,24,34,45,47-hexaza-2,6-diazoniatetradecacyclo[20.20.2.123,26.125,29.132,35.01,6.02,17.03,15.04,12.05,9.07,40.018,44.036,41.033,46]heptatetraconta-2(17),3(15),4(12),5(9),6,10,13,18,20,22(44),23,25,27,29(46),30,32,34,36(41),37,39-icosaene
• PubChem CID: 58060949
• Molecular Formula: C47H38N8O2+2
• Molecular Weight: 746.87 g/mol
• Exact Mass: 746.31
• IUPAC Name: 8,10,14,16,20,27,31,38,45,47-decamethyl-42,43-dioxa-8,16,24,34,45,47-hexaza-2,6-diazoniatetradecacyclo[20.20.2.123,26.125,29.132,35.01,6.02,17.03,15.04,12.05,9.07,40.018,44.036,41.033,46]heptatetraconta-2(17),3(15),4(12),5(9),6,10,13,18,20,22(44),23,25,27,29(46),30,32,34,36(41),37,39-icosaene
• SMILES: Cc1cc2c3c(c1)-c1n(C)c4c(C)cc5cc(C)c6c7c5c4[n+]1C1(O3)Oc3c(cc(C)cc3-c(n6C)[n+]71)-c1nc3c4c(cc(C)c5c4nc-2n5C)cc(C)c3n1C
• InChI: InChI=1S/C47H38N8O2/c1-19-11-27-41-29(13-19)45-52(9)37-23(5)17-26-18-24(6)38-40-32(26)39(37)54(45)47(56-41)55(40)46(53(38)10)30-14-20(2)12-28(42(30)57-47)44-49-34-31-25(16-22(4)36(34)51(44)8)15-21(3)35-33(31)48-43(27)50(35)7/h11-18H,1-10H3/q+2
• InChIKey: DTZYXKQPDOABSP-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 71.72 Ų
• H-Bond Acceptors: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.87
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,10,14,16,20,27,31,38,45,47-decamethyl-42,43-dioxa-8,16,24,34,45,47-hexaza-2,6-diazoniatetradecacyclo[20.20.2.123,26.125,29.132,35.01,6.02,17.03,15.04,12.05,9.07,40.018,44.036,41.033,46]heptatetraconta-2(17),3(15),4(12),5(9),6,10,13,18,20,22(44),23,25,27,29(46),30,32,34,36(41),37,39-icosaene?

The IUPAC name of 8,10,14,16,20,27,31,38,45,47-decamethyl-42,43-dioxa-8,16,24,34,45,47-hexaza-2,6-diazoniatetradecacyclo[20.20.2.123,26.125,29.132,35.01,6.02,17.03,15.04,12.05,9.07,40.018,44.036,41.033,46]heptatetraconta-2(17),3(15),4(12),5(9),6,10,13,18,20,22(44),23,25,27,29(46),30,32,34,36(41),37,39-icosaene (CID 58060949) is 8,10,14,16,20,27,31,38,45,47-decamethyl-42,43-dioxa-8,16,24,34,45,47-hexaza-2,6-diazoniatetradecacyclo[20.20.2.123,26.125,29.132,35.01,6.02,17.03,15.04,12.05,9.07,40.018,44.036,41.033,46]heptatetraconta-2(17),3(15),4(12),5(9),6,10,13,18,20,22(44),23,25,27,29(46),30,32,34,36(41),37,39-icosaene.

What is the SMILES notation for 8,10,14,16,20,27,31,38,45,47-decamethyl-42,43-dioxa-8,16,24,34,45,47-hexaza-2,6-diazoniatetradecacyclo[20.20.2.123,26.125,29.132,35.01,6.02,17.03,15.04,12.05,9.07,40.018,44.036,41.033,46]heptatetraconta-2(17),3(15),4(12),5(9),6,10,13,18,20,22(44),23,25,27,29(46),30,32,34,36(41),37,39-icosaene?

The canonical SMILES for 8,10,14,16,20,27,31,38,45,47-decamethyl-42,43-dioxa-8,16,24,34,45,47-hexaza-2,6-diazoniatetradecacyclo[20.20.2.123,26.125,29.132,35.01,6.02,17.03,15.04,12.05,9.07,40.018,44.036,41.033,46]heptatetraconta-2(17),3(15),4(12),5(9),6,10,13,18,20,22(44),23,25,27,29(46),30,32,34,36(41),37,39-icosaene is Cc1cc2c3c(c1)-c1n(C)c4c(C)cc5cc(C)c6c7c5c4[n+]1C1(O3)Oc3c(cc(C)cc3-c(n6C)[n+]71)-c1nc3c4c(cc(C)c5c4nc-2n5C)cc(C)c3n1C.

What is the InChIKey of 8,10,14,16,20,27,31,38,45,47-decamethyl-42,43-dioxa-8,16,24,34,45,47-hexaza-2,6-diazoniatetradecacyclo[20.20.2.123,26.125,29.132,35.01,6.02,17.03,15.04,12.05,9.07,40.018,44.036,41.033,46]heptatetraconta-2(17),3(15),4(12),5(9),6,10,13,18,20,22(44),23,25,27,29(46),30,32,34,36(41),37,39-icosaene?

The InChIKey is DTZYXKQPDOABSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38N8O2/c1-19-11-27-41-29(13-19)45-52(9)37-23(5)17-26-18-24(6)38-40-32(26)39(37)54(45)47(56-41)55(40)46(53(38)10)30-14-20(2)12-28(42(30)57-47)44-49-34-31-25(16-22(4)36(34)51(44)8)15-21(3)35-33(31)48-43(27)50(35)7/h11-18H,1-10H3/q+2.

What are the key properties of 8,10,14,16,20,27,31,38,45,47-decamethyl-42,43-dioxa-8,16,24,34,45,47-hexaza-2,6-diazoniatetradecacyclo[20.20.2.123,26.125,29.132,35.01,6.02,17.03,15.04,12.05,9.07,40.018,44.036,41.033,46]heptatetraconta-2(17),3(15),4(12),5(9),6,10,13,18,20,22(44),23,25,27,29(46),30,32,34,36(41),37,39-icosaene?

8,10,14,16,20,27,31,38,45,47-decamethyl-42,43-dioxa-8,16,24,34,45,47-hexaza-2,6-diazoniatetradecacyclo[20.20.2.123,26.125,29.132,35.01,6.02,17.03,15.04,12.05,9.07,40.018,44.036,41.033,46]heptatetraconta-2(17),3(15),4(12),5(9),6,10,13,18,20,22(44),23,25,27,29(46),30,32,34,36(41),37,39-icosaene has a molecular weight of 746.87 g/mol, XLogP of 8.37, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8,10,14,16,20,27,31,38,45,47-decamethyl-42,43-dioxa-8,16,24,34,45,47-hexaza-2,6-diazoniatetradecacyclo[20.20.2.123,26.125,29.132,35.01,6.02,17.03,15.04,12.05,9.07,40.018,44.036,41.033,46]heptatetraconta-2(17),3(15),4(12),5(9),6,10,13,18,20,22(44),23,25,27,29(46),30,32,34,36(41),37,39-icosaene is sourced from PubChem (CID 58060949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).