43,47,51,55-tetrahexyl-2,13,17,28,32,34,38,40-octaoxa-4,11,19,26-tetrazatridecacyclo[39.15.1.142,56.03,12.05,10.014,54.016,52.018,27.020,25.029,50.031,48.035,46.037,44]octapentaconta-1(56),3,5,7,9,11,14,16(52),18,20,22,24,26,29(50),30,35(46),36,41(57),42(58),44,48,53-docosaene

C70H76N4O8 — CID 101272434

About 43,47,51,55-tetrahexyl-2,13,17,28,32,34,38,40-octaoxa-4,11,19,26-tetrazatridecacyclo[39.15.1.142,56.03,12.05,10.014,54.016,52.018,27.020,25.029,50.031,48.035,46.037,44]octapentaconta-1(56),3,5,7,9,11,14,16(52),18,20,22,24,26,29(50),30,35(46),36,41(57),42(58),44,48,53-docosaene

43,47,51,55-tetrahexyl-2,13,17,28,32,34,38,40-octaoxa-4,11,19,26-tetrazatridecacyclo[39.15.1.142,56.03,12.05,10.014,54.016,52.018,27.020,25.029,50.031,48.035,46.037,44]octapentaconta-1(56),3,5,7,9,11,14,16(52),18,20,22,24,26,29(50),30,35(46),36,41(57),42(58),44,48,53-docosaene (PubChem CID 101272434) has the molecular formula C70H76N4O8 and a molecular weight of 1101.40 g/mol. Its IUPAC name is 43,47,51,55-tetrahexyl-2,13,17,28,32,34,38,40-octaoxa-4,11,19,26-tetrazatridecacyclo[39.15.1.142,56.03,12.05,10.014,54.016,52.018,27.020,25.029,50.031,48.035,46.037,44]octapentaconta-1(56),3,5,7,9,11,14,16(52),18,20,22,24,26,29(50),30,35(46),36,41(57),42(58),44,48,53-docosaene.

Molecular Properties

• Compound Name: 43,47,51,55-tetrahexyl-2,13,17,28,32,34,38,40-octaoxa-4,11,19,26-tetrazatridecacyclo[39.15.1.142,56.03,12.05,10.014,54.016,52.018,27.020,25.029,50.031,48.035,46.037,44]octapentaconta-1(56),3,5,7,9,11,14,16(52),18,20,22,24,26,29(50),30,35(46),36,41(57),42(58),44,48,53-docosaene
• PubChem CID: 101272434
• Molecular Formula: C70H76N4O8
• Molecular Weight: 1101.40 g/mol
• Exact Mass: 1100.57
• IUPAC Name: 43,47,51,55-tetrahexyl-2,13,17,28,32,34,38,40-octaoxa-4,11,19,26-tetrazatridecacyclo[39.15.1.142,56.03,12.05,10.014,54.016,52.018,27.020,25.029,50.031,48.035,46.037,44]octapentaconta-1(56),3,5,7,9,11,14,16(52),18,20,22,24,26,29(50),30,35(46),36,41(57),42(58),44,48,53-docosaene
• SMILES: CCCCCCC1c2cc3c4cc2OCOc2cc5c(cc21)C(CCCCCC)c1cc2c(cc1Oc1nc6ccccc6nc1O5)Oc1nc5ccccc5nc1Oc1cc(c(cc1C2CCCCCC)C3CCCCCC)OCO4
• InChI: InChI=1S/C70H76N4O8/c1-5-9-13-17-25-43-47-33-48-44(26-18-14-10-6-2)50-35-52-46(28-20-16-12-8-4)54-36-53-45(27-19-15-11-7-3)51-34-49(43)61-38-63(51)79-67-69(73-57-31-23-21-29-55(57)71-67)81-65(53)40-66(54)82-70-68(72-56-30-22-24-32-58(56)74-70)80-64(52)39-62(50)78-42-76-60(48)37-59(47)75-41-77-61/h21-24,29-40,43-46H,5-20,25-28,41-42H2,1-4H3
• InChIKey: DXJNPHSTIZSTQQ-UHFFFAOYSA-N
• XLogP: 19.55
• TPSA: 125.40 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.40
LogP ≤ 5	19.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 43,47,51,55-tetrahexyl-2,13,17,28,32,34,38,40-octaoxa-4,11,19,26-tetrazatridecacyclo[39.15.1.142,56.03,12.05,10.014,54.016,52.018,27.020,25.029,50.031,48.035,46.037,44]octapentaconta-1(56),3,5,7,9,11,14,16(52),18,20,22,24,26,29(50),30,35(46),36,41(57),42(58),44,48,53-docosaene?

The IUPAC name of 43,47,51,55-tetrahexyl-2,13,17,28,32,34,38,40-octaoxa-4,11,19,26-tetrazatridecacyclo[39.15.1.142,56.03,12.05,10.014,54.016,52.018,27.020,25.029,50.031,48.035,46.037,44]octapentaconta-1(56),3,5,7,9,11,14,16(52),18,20,22,24,26,29(50),30,35(46),36,41(57),42(58),44,48,53-docosaene (CID 101272434) is 43,47,51,55-tetrahexyl-2,13,17,28,32,34,38,40-octaoxa-4,11,19,26-tetrazatridecacyclo[39.15.1.142,56.03,12.05,10.014,54.016,52.018,27.020,25.029,50.031,48.035,46.037,44]octapentaconta-1(56),3,5,7,9,11,14,16(52),18,20,22,24,26,29(50),30,35(46),36,41(57),42(58),44,48,53-docosaene.

What is the SMILES notation for 43,47,51,55-tetrahexyl-2,13,17,28,32,34,38,40-octaoxa-4,11,19,26-tetrazatridecacyclo[39.15.1.142,56.03,12.05,10.014,54.016,52.018,27.020,25.029,50.031,48.035,46.037,44]octapentaconta-1(56),3,5,7,9,11,14,16(52),18,20,22,24,26,29(50),30,35(46),36,41(57),42(58),44,48,53-docosaene?

The canonical SMILES for 43,47,51,55-tetrahexyl-2,13,17,28,32,34,38,40-octaoxa-4,11,19,26-tetrazatridecacyclo[39.15.1.142,56.03,12.05,10.014,54.016,52.018,27.020,25.029,50.031,48.035,46.037,44]octapentaconta-1(56),3,5,7,9,11,14,16(52),18,20,22,24,26,29(50),30,35(46),36,41(57),42(58),44,48,53-docosaene is CCCCCCC1c2cc3c4cc2OCOc2cc5c(cc21)C(CCCCCC)c1cc2c(cc1Oc1nc6ccccc6nc1O5)Oc1nc5ccccc5nc1Oc1cc(c(cc1C2CCCCCC)C3CCCCCC)OCO4.

What is the InChIKey of 43,47,51,55-tetrahexyl-2,13,17,28,32,34,38,40-octaoxa-4,11,19,26-tetrazatridecacyclo[39.15.1.142,56.03,12.05,10.014,54.016,52.018,27.020,25.029,50.031,48.035,46.037,44]octapentaconta-1(56),3,5,7,9,11,14,16(52),18,20,22,24,26,29(50),30,35(46),36,41(57),42(58),44,48,53-docosaene?

The InChIKey is DXJNPHSTIZSTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H76N4O8/c1-5-9-13-17-25-43-47-33-48-44(26-18-14-10-6-2)50-35-52-46(28-20-16-12-8-4)54-36-53-45(27-19-15-11-7-3)51-34-49(43)61-38-63(51)79-67-69(73-57-31-23-21-29-55(57)71-67)81-65(53)40-66(54)82-70-68(72-56-30-22-24-32-58(56)74-70)80-64(52)39-62(50)78-42-76-60(48)37-59(47)75-41-77-61/h21-24,29-40,43-46H,5-20,25-28,41-42H2,1-4H3.

What are the key properties of 43,47,51,55-tetrahexyl-2,13,17,28,32,34,38,40-octaoxa-4,11,19,26-tetrazatridecacyclo[39.15.1.142,56.03,12.05,10.014,54.016,52.018,27.020,25.029,50.031,48.035,46.037,44]octapentaconta-1(56),3,5,7,9,11,14,16(52),18,20,22,24,26,29(50),30,35(46),36,41(57),42(58),44,48,53-docosaene?

43,47,51,55-tetrahexyl-2,13,17,28,32,34,38,40-octaoxa-4,11,19,26-tetrazatridecacyclo[39.15.1.142,56.03,12.05,10.014,54.016,52.018,27.020,25.029,50.031,48.035,46.037,44]octapentaconta-1(56),3,5,7,9,11,14,16(52),18,20,22,24,26,29(50),30,35(46),36,41(57),42(58),44,48,53-docosaene has a molecular weight of 1101.40 g/mol, XLogP of 19.55, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 43,47,51,55-tetrahexyl-2,13,17,28,32,34,38,40-octaoxa-4,11,19,26-tetrazatridecacyclo[39.15.1.142,56.03,12.05,10.014,54.016,52.018,27.020,25.029,50.031,48.035,46.037,44]octapentaconta-1(56),3,5,7,9,11,14,16(52),18,20,22,24,26,29(50),30,35(46),36,41(57),42(58),44,48,53-docosaene is sourced from PubChem (CID 101272434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).