2,23,45,50-tetrahexyl-7,18,28,39-tetraoxa-9,16,30,37-tetrazaundecacyclo[22.18.5.53,22.08,17.010,15.027,46.029,38.031,36.040,44.06,51.019,49]dopentaconta-1(43),3(52),4,6(51),8,10,12,14,16,19(49),20,22(48),24(47),25,27(46),29,31,33,35,37,40(44),41-docosaene-4,21,25,42-tetrol

C68H76N4O8 — CID 101258138

About 2,23,45,50-tetrahexyl-7,18,28,39-tetraoxa-9,16,30,37-tetrazaundecacyclo[22.18.5.53,22.08,17.010,15.027,46.029,38.031,36.040,44.06,51.019,49]dopentaconta-1(43),3(52),4,6(51),8,10,12,14,16,19(49),20,22(48),24(47),25,27(46),29,31,33,35,37,40(44),41-docosaene-4,21,25,42-tetrol

2,23,45,50-tetrahexyl-7,18,28,39-tetraoxa-9,16,30,37-tetrazaundecacyclo[22.18.5.53,22.08,17.010,15.027,46.029,38.031,36.040,44.06,51.019,49]dopentaconta-1(43),3(52),4,6(51),8,10,12,14,16,19(49),20,22(48),24(47),25,27(46),29,31,33,35,37,40(44),41-docosaene-4,21,25,42-tetrol (PubChem CID 101258138) has the molecular formula C68H76N4O8 and a molecular weight of 1077.38 g/mol. Its IUPAC name is 2,23,45,50-tetrahexyl-7,18,28,39-tetraoxa-9,16,30,37-tetrazaundecacyclo[22.18.5.53,22.08,17.010,15.027,46.029,38.031,36.040,44.06,51.019,49]dopentaconta-1(43),3(52),4,6(51),8,10,12,14,16,19(49),20,22(48),24(47),25,27(46),29,31,33,35,37,40(44),41-docosaene-4,21,25,42-tetrol.

Molecular Properties

• Compound Name: 2,23,45,50-tetrahexyl-7,18,28,39-tetraoxa-9,16,30,37-tetrazaundecacyclo[22.18.5.53,22.08,17.010,15.027,46.029,38.031,36.040,44.06,51.019,49]dopentaconta-1(43),3(52),4,6(51),8,10,12,14,16,19(49),20,22(48),24(47),25,27(46),29,31,33,35,37,40(44),41-docosaene-4,21,25,42-tetrol
• PubChem CID: 101258138
• Molecular Formula: C68H76N4O8
• Molecular Weight: 1077.38 g/mol
• Exact Mass: 1076.57
• IUPAC Name: 2,23,45,50-tetrahexyl-7,18,28,39-tetraoxa-9,16,30,37-tetrazaundecacyclo[22.18.5.53,22.08,17.010,15.027,46.029,38.031,36.040,44.06,51.019,49]dopentaconta-1(43),3(52),4,6(51),8,10,12,14,16,19(49),20,22(48),24(47),25,27(46),29,31,33,35,37,40(44),41-docosaene-4,21,25,42-tetrol
• SMILES: CCCCCCC1c2cc3c(cc2O)Oc2nc4ccccc4nc2Oc2cc(O)c(cc2C3CCCCCC)C(CCCCCC)c2cc3c(cc2O)Oc2nc4ccccc4nc2Oc2cc(O)c1cc2C3CCCCCC
• InChI: InChI=1S/C68H76N4O8/c1-5-9-13-17-25-41-45-33-49-43(27-19-15-11-7-3)51-35-47(59(75)39-63(51)79-67-65(77-61(49)37-57(45)73)69-53-29-21-23-31-55(53)71-67)42(26-18-14-10-6-2)48-36-52-44(28-20-16-12-8-4)50-34-46(41)58(74)38-62(50)78-66-68(80-64(52)40-60(48)76)72-56-32-24-22-30-54(56)70-66/h21-24,29-44,73-76H,5-20,25-28H2,1-4H3
• InChIKey: SCCWRGPYPJMCLD-UHFFFAOYSA-N
• XLogP: 18.91
• TPSA: 169.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.38
LogP ≤ 5	18.91
H-Bond Donors ≤ 5	4
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 2,23,45,50-tetrahexyl-7,18,28,39-tetraoxa-9,16,30,37-tetrazaundecacyclo[22.18.5.53,22.08,17.010,15.027,46.029,38.031,36.040,44.06,51.019,49]dopentaconta-1(43),3(52),4,6(51),8,10,12,14,16,19(49),20,22(48),24(47),25,27(46),29,31,33,35,37,40(44),41-docosaene-4,21,25,42-tetrol?

The IUPAC name of 2,23,45,50-tetrahexyl-7,18,28,39-tetraoxa-9,16,30,37-tetrazaundecacyclo[22.18.5.53,22.08,17.010,15.027,46.029,38.031,36.040,44.06,51.019,49]dopentaconta-1(43),3(52),4,6(51),8,10,12,14,16,19(49),20,22(48),24(47),25,27(46),29,31,33,35,37,40(44),41-docosaene-4,21,25,42-tetrol (CID 101258138) is 2,23,45,50-tetrahexyl-7,18,28,39-tetraoxa-9,16,30,37-tetrazaundecacyclo[22.18.5.53,22.08,17.010,15.027,46.029,38.031,36.040,44.06,51.019,49]dopentaconta-1(43),3(52),4,6(51),8,10,12,14,16,19(49),20,22(48),24(47),25,27(46),29,31,33,35,37,40(44),41-docosaene-4,21,25,42-tetrol.

What is the SMILES notation for 2,23,45,50-tetrahexyl-7,18,28,39-tetraoxa-9,16,30,37-tetrazaundecacyclo[22.18.5.53,22.08,17.010,15.027,46.029,38.031,36.040,44.06,51.019,49]dopentaconta-1(43),3(52),4,6(51),8,10,12,14,16,19(49),20,22(48),24(47),25,27(46),29,31,33,35,37,40(44),41-docosaene-4,21,25,42-tetrol?

The canonical SMILES for 2,23,45,50-tetrahexyl-7,18,28,39-tetraoxa-9,16,30,37-tetrazaundecacyclo[22.18.5.53,22.08,17.010,15.027,46.029,38.031,36.040,44.06,51.019,49]dopentaconta-1(43),3(52),4,6(51),8,10,12,14,16,19(49),20,22(48),24(47),25,27(46),29,31,33,35,37,40(44),41-docosaene-4,21,25,42-tetrol is CCCCCCC1c2cc3c(cc2O)Oc2nc4ccccc4nc2Oc2cc(O)c(cc2C3CCCCCC)C(CCCCCC)c2cc3c(cc2O)Oc2nc4ccccc4nc2Oc2cc(O)c1cc2C3CCCCCC.

What is the InChIKey of 2,23,45,50-tetrahexyl-7,18,28,39-tetraoxa-9,16,30,37-tetrazaundecacyclo[22.18.5.53,22.08,17.010,15.027,46.029,38.031,36.040,44.06,51.019,49]dopentaconta-1(43),3(52),4,6(51),8,10,12,14,16,19(49),20,22(48),24(47),25,27(46),29,31,33,35,37,40(44),41-docosaene-4,21,25,42-tetrol?

The InChIKey is SCCWRGPYPJMCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H76N4O8/c1-5-9-13-17-25-41-45-33-49-43(27-19-15-11-7-3)51-35-47(59(75)39-63(51)79-67-65(77-61(49)37-57(45)73)69-53-29-21-23-31-55(53)71-67)42(26-18-14-10-6-2)48-36-52-44(28-20-16-12-8-4)50-34-46(41)58(74)38-62(50)78-66-68(80-64(52)40-60(48)76)72-56-32-24-22-30-54(56)70-66/h21-24,29-44,73-76H,5-20,25-28H2,1-4H3.

What are the key properties of 2,23,45,50-tetrahexyl-7,18,28,39-tetraoxa-9,16,30,37-tetrazaundecacyclo[22.18.5.53,22.08,17.010,15.027,46.029,38.031,36.040,44.06,51.019,49]dopentaconta-1(43),3(52),4,6(51),8,10,12,14,16,19(49),20,22(48),24(47),25,27(46),29,31,33,35,37,40(44),41-docosaene-4,21,25,42-tetrol?

2,23,45,50-tetrahexyl-7,18,28,39-tetraoxa-9,16,30,37-tetrazaundecacyclo[22.18.5.53,22.08,17.010,15.027,46.029,38.031,36.040,44.06,51.019,49]dopentaconta-1(43),3(52),4,6(51),8,10,12,14,16,19(49),20,22(48),24(47),25,27(46),29,31,33,35,37,40(44),41-docosaene-4,21,25,42-tetrol has a molecular weight of 1077.38 g/mol, XLogP of 18.91, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,23,45,50-tetrahexyl-7,18,28,39-tetraoxa-9,16,30,37-tetrazaundecacyclo[22.18.5.53,22.08,17.010,15.027,46.029,38.031,36.040,44.06,51.019,49]dopentaconta-1(43),3(52),4,6(51),8,10,12,14,16,19(49),20,22(48),24(47),25,27(46),29,31,33,35,37,40(44),41-docosaene-4,21,25,42-tetrol is sourced from PubChem (CID 101258138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).