20,42-di(dibenzofuran-4-yl)-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2(26),3,6,8,10,12(46),13(21),14,16,18,22,24,28,30,32,34(45),35(43)-octadecaene

C66H40N4O2 — CID 167304317

About 20,42-di(dibenzofuran-4-yl)-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2(26),3,6,8,10,12(46),13(21),14,16,18,22,24,28,30,32,34(45),35(43)-octadecaene

20,42-di(dibenzofuran-4-yl)-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2(26),3,6,8,10,12(46),13(21),14,16,18,22,24,28,30,32,34(45),35(43)-octadecaene (PubChem CID 167304317) has the molecular formula C66H40N4O2 and a molecular weight of 921.07 g/mol. Its IUPAC name is 20,42-di(dibenzofuran-4-yl)-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2(26),3,6,8,10,12(46),13(21),14,16,18,22,24,28,30,32,34(45),35(43)-octadecaene.

Molecular Properties

• Compound Name: 20,42-di(dibenzofuran-4-yl)-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2(26),3,6,8,10,12(46),13(21),14,16,18,22,24,28,30,32,34(45),35(43)-octadecaene
• PubChem CID: 167304317
• Molecular Formula: C66H40N4O2
• Molecular Weight: 921.07 g/mol
• Exact Mass: 920.32
• IUPAC Name: 20,42-di(dibenzofuran-4-yl)-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2(26),3,6,8,10,12(46),13(21),14,16,18,22,24,28,30,32,34(45),35(43)-octadecaene
• SMILES: c1ccc2c(c1)oc1c(N3c4cc5c6cc7c(cc6n6c8ccccc8c(c4C4CCCCC43)c56)c3cc4c(c5ccccc5n4-c4cccc5c4oc4ccccc45)c4c5ccccc5n7c34)cccc12
• InChI: InChI=1S/C66H40N4O2/c1-7-23-47-39(17-1)59-55(67(47)51-27-13-21-37-35-15-5-11-29-57(35)71-65(37)51)33-45-43-31-54-44(32-53(43)69-49-25-9-3-19-41(49)61(59)63(45)69)46-34-56-60(62-42-20-4-10-26-50(42)70(54)64(46)62)40-18-2-8-24-48(40)68(56)52-28-14-22-38-36-16-6-12-30-58(36)72-66(38)52/h1,3-7,9-17,19-23,25-34,40,48H,2,8,18,24H2
• InChIKey: DQKLUWFFVUQSHE-UHFFFAOYSA-N
• XLogP: 18.06
• TPSA: 43.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.07
LogP ≤ 5	18.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 20,42-di(dibenzofuran-4-yl)-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2(26),3,6,8,10,12(46),13(21),14,16,18,22,24,28,30,32,34(45),35(43)-octadecaene?

The IUPAC name of 20,42-di(dibenzofuran-4-yl)-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2(26),3,6,8,10,12(46),13(21),14,16,18,22,24,28,30,32,34(45),35(43)-octadecaene (CID 167304317) is 20,42-di(dibenzofuran-4-yl)-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2(26),3,6,8,10,12(46),13(21),14,16,18,22,24,28,30,32,34(45),35(43)-octadecaene.

What is the SMILES notation for 20,42-di(dibenzofuran-4-yl)-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2(26),3,6,8,10,12(46),13(21),14,16,18,22,24,28,30,32,34(45),35(43)-octadecaene?

The canonical SMILES for 20,42-di(dibenzofuran-4-yl)-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2(26),3,6,8,10,12(46),13(21),14,16,18,22,24,28,30,32,34(45),35(43)-octadecaene is c1ccc2c(c1)oc1c(N3c4cc5c6cc7c(cc6n6c8ccccc8c(c4C4CCCCC43)c56)c3cc4c(c5ccccc5n4-c4cccc5c4oc4ccccc45)c4c5ccccc5n7c34)cccc12.

What is the InChIKey of 20,42-di(dibenzofuran-4-yl)-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2(26),3,6,8,10,12(46),13(21),14,16,18,22,24,28,30,32,34(45),35(43)-octadecaene?

The InChIKey is DQKLUWFFVUQSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N4O2/c1-7-23-47-39(17-1)59-55(67(47)51-27-13-21-37-35-15-5-11-29-57(35)71-65(37)51)33-45-43-31-54-44(32-53(43)69-49-25-9-3-19-41(49)61(59)63(45)69)46-34-56-60(62-42-20-4-10-26-50(42)70(54)64(46)62)40-18-2-8-24-48(40)68(56)52-28-14-22-38-36-16-6-12-30-58(36)72-66(38)52/h1,3-7,9-17,19-23,25-34,40,48H,2,8,18,24H2.

What are the key properties of 20,42-di(dibenzofuran-4-yl)-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2(26),3,6,8,10,12(46),13(21),14,16,18,22,24,28,30,32,34(45),35(43)-octadecaene?

20,42-di(dibenzofuran-4-yl)-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2(26),3,6,8,10,12(46),13(21),14,16,18,22,24,28,30,32,34(45),35(43)-octadecaene has a molecular weight of 921.07 g/mol, XLogP of 18.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 20,42-di(dibenzofuran-4-yl)-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2(26),3,6,8,10,12(46),13(21),14,16,18,22,24,28,30,32,34(45),35(43)-octadecaene is sourced from PubChem (CID 167304317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).