6-N,15-N,24-N,33-N-tetrakis(11-hydroxyundecyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetracarboxamide

C80H110N12O8 — CID 11115922

IUPAC6-N,15-N,24-N,33-N-tetrakis(11-hydroxyundecyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetracarboxamide
SMILESO=C(NCCCCCCCCCCCO)c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1cc(C(=O)NCCCCCCCCCCCO)ccc51)c1cc(C(=O)NCCCCCCCCCCCO)ccc41)-c1cc(C(=O)NCCCCCCCCCCCO)ccc1-3
InChIInChI=1S/C80H110N12O8/c93-49-33-25-17-9-1-5-13-21-29-45-81-77(97)57-37-41-61-65(53-57)73-85-69(61)90-74-67-55-59(79(99)83-47-31-23-15-7-3-11-19-27-35-51-95)39-43-63(67)71(87-74)92-76-68-56-60(80(100)84-48-32-24-16-8-4-12-20-28-36-52-96)40-44-64(68)72(88-76)91-75-66-54-58(38-42-62(66)70(86-75)89-73)78(98)82-46-30-22-14-6-2-10-18-26-34-50-94/h37-44,53-56,93-96H,1-36,45-52H2,(H,81,97)(H,82,98)(H,83,99)(H,84,100)(H2,85,86,87,88,89,90,91,92)
InChIKeyBFXUZZZLODQDCJ-UHFFFAOYSA-N
MW1367.84 g/mol
LogP15.80
Rot. Bonds48

About 6-N,15-N,24-N,33-N-tetrakis(11-hydroxyundecyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetracarboxamide

6-N,15-N,24-N,33-N-tetrakis(11-hydroxyundecyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetracarboxamide (PubChem CID 11115922) has the molecular formula C80H110N12O8 and a molecular weight of 1367.84 g/mol. Its IUPAC name is 6-N,15-N,24-N,33-N-tetrakis(11-hydroxyundecyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetracarboxamide.

Molecular Properties

Compound Name6-N,15-N,24-N,33-N-tetrakis(11-hydroxyundecyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetracarboxamide
PubChem CID11115922
Molecular FormulaC80H110N12O8
Molecular Weight1367.84 g/mol
Exact Mass1366.86
IUPAC Name6-N,15-N,24-N,33-N-tetrakis(11-hydroxyundecyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetracarboxamide
SMILESO=C(NCCCCCCCCCCCO)c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1cc(C(=O)NCCCCCCCCCCCO)ccc51)c1cc(C(=O)NCCCCCCCCCCCO)ccc41)-c1cc(C(=O)NCCCCCCCCCCCO)ccc1-3
InChIInChI=1S/C80H110N12O8/c93-49-33-25-17-9-1-5-13-21-29-45-81-77(97)57-37-41-61-65(53-57)73-85-69(61)90-74-67-55-59(79(99)83-47-31-23-15-7-3-11-19-27-35-51-95)39-43-63(67)71(87-74)92-76-68-56-60(80(100)84-48-32-24-16-8-4-12-20-28-36-52-96)40-44-64(68)72(88-76)91-75-66-54-58(38-42-62(66)70(86-75)89-73)78(98)82-46-30-22-14-6-2-10-18-26-34-50-94/h37-44,53-56,93-96H,1-36,45-52H2,(H,81,97)(H,82,98)(H,83,99)(H,84,100)(H2,85,86,87,88,89,90,91,92)
InChIKeyBFXUZZZLODQDCJ-UHFFFAOYSA-N
XLogP15.80
TPSA306.24 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds48
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001367.84
LogP ≤ 515.80
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-N,15-N,24-N,33-N-tetrakis(11-hydroxyundecyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetracarboxamide with MolForge

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Related Compounds

2,3,9,10,16,17,23,24-Octacarboxyphthalocyanine
CID 16154916
Copper, ((2,2',2'',2''',2''''-((29H,31H-phthalocyanine-C,C,C,C,C-pentayl-kappaN29,kappaN30,kappaN31,kappaN32)pentakis(methylene))pentakis(1H-isoindole-1,3(2H)-dionato))(2-))-
CID 16131235
2,11,20,29,37,38,39,40-Octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetracarboxylic acid
CID 135483415
2,11,20,29,37,38,39,40-Octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid
CID 11534621
o-Carboxy-benzamidomethylphthalocyanine
CID 129722445
2,9,16,23-Tetrakis(chlorocarbonyl)phthalocyanine
CID 135469076
2,11,20,29,37,38,39,40-Octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6-dicarbaldehyde
CID 136617937
beta-Carboxyphthalocyanine
CID 137222986
8,20,32,44-Tetrakis-decyl-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-7,9,19,21,31,33,43,45-octone
CID 137286368
2,8,14,20,26,32,38,44,49,50,51,52-Dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16(24),17,22,25(51),26,28,30(34),35,37,39(49),40(48),41,46-nonadecaene-7,9,19,21,31,33,43,45-octone
CID 137303768
nickel(2+);6-N,15-N,25-N,34-N-tetraoctadecyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetracarboxamide
CID 138962526
4,11,18,25-Tetracarboxyphthalocyanine
CID 164575796

Frequently Asked Questions

What is the IUPAC name of 6-N,15-N,24-N,33-N-tetrakis(11-hydroxyundecyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetracarboxamide?
The IUPAC name of 6-N,15-N,24-N,33-N-tetrakis(11-hydroxyundecyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetracarboxamide (CID 11115922) is 6-N,15-N,24-N,33-N-tetrakis(11-hydroxyundecyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetracarboxamide.
What is the SMILES notation for 6-N,15-N,24-N,33-N-tetrakis(11-hydroxyundecyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetracarboxamide?
The canonical SMILES for 6-N,15-N,24-N,33-N-tetrakis(11-hydroxyundecyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetracarboxamide is O=C(NCCCCCCCCCCCO)c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1cc(C(=O)NCCCCCCCCCCCO)ccc51)c1cc(C(=O)NCCCCCCCCCCCO)ccc41)-c1cc(C(=O)NCCCCCCCCCCCO)ccc1-3.
What is the InChIKey of 6-N,15-N,24-N,33-N-tetrakis(11-hydroxyundecyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetracarboxamide?
The InChIKey is BFXUZZZLODQDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H110N12O8/c93-49-33-25-17-9-1-5-13-21-29-45-81-77(97)57-37-41-61-65(53-57)73-85-69(61)90-74-67-55-59(79(99)83-47-31-23-15-7-3-11-19-27-35-51-95)39-43-63(67)71(87-74)92-76-68-56-60(80(100)84-48-32-24-16-8-4-12-20-28-36-52-96)40-44-64(68)72(88-76)91-75-66-54-58(38-42-62(66)70(86-75)89-73)78(98)82-46-30-22-14-6-2-10-18-26-34-50-94/h37-44,53-56,93-96H,1-36,45-52H2,(H,81,97)(H,82,98)(H,83,99)(H,84,100)(H2,85,86,87,88,89,90,91,92).
What are the key properties of 6-N,15-N,24-N,33-N-tetrakis(11-hydroxyundecyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetracarboxamide?
6-N,15-N,24-N,33-N-tetrakis(11-hydroxyundecyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetracarboxamide has a molecular weight of 1367.84 g/mol, XLogP of 15.80, 48 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,15-N,24-N,33-N-tetrakis(11-hydroxyundecyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetracarboxamide is sourced from PubChem (CID 11115922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).