31,40-dipyridin-4-yl-8,11,16,19-tetraoxa-45,46,47,48-tetrazanonacyclo[24.9.9.212,15.127,30.132,35.136,39.141,44.02,7.020,25]pentaconta-1(36),2,4,6,12(50),13,15(49),20,22,24,26(44),27,29,31,33,35(47),37,39,41(45),42-icosaene

C52H38N6O4 — CID 137295371

About 31,40-dipyridin-4-yl-8,11,16,19-tetraoxa-45,46,47,48-tetrazanonacyclo[24.9.9.212,15.127,30.132,35.136,39.141,44.02,7.020,25]pentaconta-1(36),2,4,6,12(50),13,15(49),20,22,24,26(44),27,29,31,33,35(47),37,39,41(45),42-icosaene

31,40-dipyridin-4-yl-8,11,16,19-tetraoxa-45,46,47,48-tetrazanonacyclo[24.9.9.212,15.127,30.132,35.136,39.141,44.02,7.020,25]pentaconta-1(36),2,4,6,12(50),13,15(49),20,22,24,26(44),27,29,31,33,35(47),37,39,41(45),42-icosaene (PubChem CID 137295371) has the molecular formula C52H38N6O4 and a molecular weight of 810.91 g/mol. Its IUPAC name is 31,40-dipyridin-4-yl-8,11,16,19-tetraoxa-45,46,47,48-tetrazanonacyclo[24.9.9.212,15.127,30.132,35.136,39.141,44.02,7.020,25]pentaconta-1(36),2,4,6,12(50),13,15(49),20,22,24,26(44),27,29,31,33,35(47),37,39,41(45),42-icosaene.

Molecular Properties

• Compound Name: 31,40-dipyridin-4-yl-8,11,16,19-tetraoxa-45,46,47,48-tetrazanonacyclo[24.9.9.212,15.127,30.132,35.136,39.141,44.02,7.020,25]pentaconta-1(36),2,4,6,12(50),13,15(49),20,22,24,26(44),27,29,31,33,35(47),37,39,41(45),42-icosaene
• PubChem CID: 137295371
• Molecular Formula: C52H38N6O4
• Molecular Weight: 810.91 g/mol
• Exact Mass: 810.30
• IUPAC Name: 31,40-dipyridin-4-yl-8,11,16,19-tetraoxa-45,46,47,48-tetrazanonacyclo[24.9.9.212,15.127,30.132,35.136,39.141,44.02,7.020,25]pentaconta-1(36),2,4,6,12(50),13,15(49),20,22,24,26(44),27,29,31,33,35(47),37,39,41(45),42-icosaene
• SMILES: C1=Cc2nc1c(-c1ccncc1)c1ccc([nH]1)c1c3nc(c(-c4ccncc4)c4ccc([nH]4)c2-c2ccccc2OCCOc2ccc(cc2)OCCOc2ccccc2-1)C=C3
• InChI: InChI=1S/C52H38N6O4/c1-3-7-47-37(5-1)51-43-17-13-39(55-43)49(33-21-25-53-26-22-33)41-15-19-45(57-41)52(46-20-16-42(58-46)50(34-23-27-54-28-24-34)40-14-18-44(51)56-40)38-6-2-4-8-48(38)62-32-30-60-36-11-9-35(10-12-36)59-29-31-61-47/h1-28,55,58H,29-32H2/b49-39-,49-41-,50-40-,50-42-,51-43-,51-44+,52-45-,52-46+
• InChIKey: LBQPJOBYKDXSTR-GKHKBGSQSA-N
• XLogP: 11.34
• TPSA: 120.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.91
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 31,40-dipyridin-4-yl-8,11,16,19-tetraoxa-45,46,47,48-tetrazanonacyclo[24.9.9.212,15.127,30.132,35.136,39.141,44.02,7.020,25]pentaconta-1(36),2,4,6,12(50),13,15(49),20,22,24,26(44),27,29,31,33,35(47),37,39,41(45),42-icosaene?

The IUPAC name of 31,40-dipyridin-4-yl-8,11,16,19-tetraoxa-45,46,47,48-tetrazanonacyclo[24.9.9.212,15.127,30.132,35.136,39.141,44.02,7.020,25]pentaconta-1(36),2,4,6,12(50),13,15(49),20,22,24,26(44),27,29,31,33,35(47),37,39,41(45),42-icosaene (CID 137295371) is 31,40-dipyridin-4-yl-8,11,16,19-tetraoxa-45,46,47,48-tetrazanonacyclo[24.9.9.212,15.127,30.132,35.136,39.141,44.02,7.020,25]pentaconta-1(36),2,4,6,12(50),13,15(49),20,22,24,26(44),27,29,31,33,35(47),37,39,41(45),42-icosaene.

What is the SMILES notation for 31,40-dipyridin-4-yl-8,11,16,19-tetraoxa-45,46,47,48-tetrazanonacyclo[24.9.9.212,15.127,30.132,35.136,39.141,44.02,7.020,25]pentaconta-1(36),2,4,6,12(50),13,15(49),20,22,24,26(44),27,29,31,33,35(47),37,39,41(45),42-icosaene?

The canonical SMILES for 31,40-dipyridin-4-yl-8,11,16,19-tetraoxa-45,46,47,48-tetrazanonacyclo[24.9.9.212,15.127,30.132,35.136,39.141,44.02,7.020,25]pentaconta-1(36),2,4,6,12(50),13,15(49),20,22,24,26(44),27,29,31,33,35(47),37,39,41(45),42-icosaene is C1=Cc2nc1c(-c1ccncc1)c1ccc([nH]1)c1c3nc(c(-c4ccncc4)c4ccc([nH]4)c2-c2ccccc2OCCOc2ccc(cc2)OCCOc2ccccc2-1)C=C3.

What is the InChIKey of 31,40-dipyridin-4-yl-8,11,16,19-tetraoxa-45,46,47,48-tetrazanonacyclo[24.9.9.212,15.127,30.132,35.136,39.141,44.02,7.020,25]pentaconta-1(36),2,4,6,12(50),13,15(49),20,22,24,26(44),27,29,31,33,35(47),37,39,41(45),42-icosaene?

The InChIKey is LBQPJOBYKDXSTR-GKHKBGSQSA-N. The full InChI is InChI=1S/C52H38N6O4/c1-3-7-47-37(5-1)51-43-17-13-39(55-43)49(33-21-25-53-26-22-33)41-15-19-45(57-41)52(46-20-16-42(58-46)50(34-23-27-54-28-24-34)40-14-18-44(51)56-40)38-6-2-4-8-48(38)62-32-30-60-36-11-9-35(10-12-36)59-29-31-61-47/h1-28,55,58H,29-32H2/b49-39-,49-41-,50-40-,50-42-,51-43-,51-44+,52-45-,52-46+.

What are the key properties of 31,40-dipyridin-4-yl-8,11,16,19-tetraoxa-45,46,47,48-tetrazanonacyclo[24.9.9.212,15.127,30.132,35.136,39.141,44.02,7.020,25]pentaconta-1(36),2,4,6,12(50),13,15(49),20,22,24,26(44),27,29,31,33,35(47),37,39,41(45),42-icosaene?

31,40-dipyridin-4-yl-8,11,16,19-tetraoxa-45,46,47,48-tetrazanonacyclo[24.9.9.212,15.127,30.132,35.136,39.141,44.02,7.020,25]pentaconta-1(36),2,4,6,12(50),13,15(49),20,22,24,26(44),27,29,31,33,35(47),37,39,41(45),42-icosaene has a molecular weight of 810.91 g/mol, XLogP of 11.34, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 31,40-dipyridin-4-yl-8,11,16,19-tetraoxa-45,46,47,48-tetrazanonacyclo[24.9.9.212,15.127,30.132,35.136,39.141,44.02,7.020,25]pentaconta-1(36),2,4,6,12(50),13,15(49),20,22,24,26(44),27,29,31,33,35(47),37,39,41(45),42-icosaene is sourced from PubChem (CID 137295371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).