copper 6-N,24-N-bis(11-hydroxyundecyl)-15,33-bis(11-hydroxyundecylcarbamoyl)-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(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,24-dicarboximidate

C80H108CuN12O8 — CID 15973349

IUPACcopper 6-N,24-N-bis(11-hydroxyundecyl)-15,33-bis(11-hydroxyundecylcarbamoyl)-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(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,24-dicarboximidate
SMILESO=C(NCCCCCCCCCCCO)c1ccc2c(c1)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1ccc(/C([O-])=N/CCCCCCCCCCCO)cc41)c1ccc(C(=O)NCCCCCCCCCCCO)cc31)-c1ccc(/C([O-])=N/CCCCCCCCCCCO)cc1-2.[Cu+2]
InChIInChI=1S/C80H110N12O8.Cu/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);/q;+2/p-2
InChIKeyVBTRLHQWFVZHNF-UHFFFAOYSA-L
MW1429.37 g/mol
LogP14.55
Rot. Bonds48

About copper 6-N,24-N-bis(11-hydroxyundecyl)-15,33-bis(11-hydroxyundecylcarbamoyl)-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(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,24-dicarboximidate

copper 6-N,24-N-bis(11-hydroxyundecyl)-15,33-bis(11-hydroxyundecylcarbamoyl)-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(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,24-dicarboximidate (PubChem CID 15973349) has the molecular formula C80H108CuN12O8 and a molecular weight of 1429.37 g/mol. Its IUPAC name is copper 6-N,24-N-bis(11-hydroxyundecyl)-15,33-bis(11-hydroxyundecylcarbamoyl)-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(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,24-dicarboximidate.

Molecular Properties

Compound Namecopper 6-N,24-N-bis(11-hydroxyundecyl)-15,33-bis(11-hydroxyundecylcarbamoyl)-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(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,24-dicarboximidate
PubChem CID15973349
Molecular FormulaC80H108CuN12O8
Molecular Weight1429.37 g/mol
Exact Mass1427.77
IUPAC Namecopper 6-N,24-N-bis(11-hydroxyundecyl)-15,33-bis(11-hydroxyundecylcarbamoyl)-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(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,24-dicarboximidate
SMILESO=C(NCCCCCCCCCCCO)c1ccc2c(c1)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1ccc(/C([O-])=N/CCCCCCCCCCCO)cc41)c1ccc(C(=O)NCCCCCCCCCCCO)cc31)-c1ccc(/C([O-])=N/CCCCCCCCCCCO)cc1-2.[Cu+2]
InChIInChI=1S/C80H110N12O8.Cu/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);/q;+2/p-2
InChIKeyVBTRLHQWFVZHNF-UHFFFAOYSA-L
XLogP14.55
TPSA318.88 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds48
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001429.37
LogP ≤ 514.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze copper 6-N,24-N-bis(11-hydroxyundecyl)-15,33-bis(11-hydroxyundecylcarbamoyl)-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(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,24-dicarboximidate with MolForge

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Related Compounds

2,3,9,10,16,17,23,24-Octacarboxyphthalocyanine
CID 16154916
Tetracarboxyphthalocyanine
CID 129679441
Octacarboxyphthalocyanine
CID 129702084
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-5,6,7,8-tetracarboxylic acid
CID 135973947
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-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-5-carboxylic acid
CID 135974011
6,7,8,14-Tetratert-butyl-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-carboxylic acid
CID 136123953
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
Octakis(octadecyl-oxy-methyl)phthalocyanine
CID 129703975
o-Carboxy-benzamidomethylphthalocyanine
CID 129722445
Bis-(3,4-dicarboxybenzoyl)phthalocyanine
CID 129819048
beta-Carboxyphthalocyanine
CID 137222986

Frequently Asked Questions

What is the IUPAC name of copper 6-N,24-N-bis(11-hydroxyundecyl)-15,33-bis(11-hydroxyundecylcarbamoyl)-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(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,24-dicarboximidate?
The IUPAC name of copper 6-N,24-N-bis(11-hydroxyundecyl)-15,33-bis(11-hydroxyundecylcarbamoyl)-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(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,24-dicarboximidate (CID 15973349) is copper 6-N,24-N-bis(11-hydroxyundecyl)-15,33-bis(11-hydroxyundecylcarbamoyl)-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(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,24-dicarboximidate.
What is the SMILES notation for copper 6-N,24-N-bis(11-hydroxyundecyl)-15,33-bis(11-hydroxyundecylcarbamoyl)-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(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,24-dicarboximidate?
The canonical SMILES for copper 6-N,24-N-bis(11-hydroxyundecyl)-15,33-bis(11-hydroxyundecylcarbamoyl)-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(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,24-dicarboximidate is O=C(NCCCCCCCCCCCO)c1ccc2c(c1)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1ccc(/C([O-])=N/CCCCCCCCCCCO)cc41)c1ccc(C(=O)NCCCCCCCCCCCO)cc31)-c1ccc(/C([O-])=N/CCCCCCCCCCCO)cc1-2.[Cu+2].
What is the InChIKey of copper 6-N,24-N-bis(11-hydroxyundecyl)-15,33-bis(11-hydroxyundecylcarbamoyl)-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(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,24-dicarboximidate?
The InChIKey is VBTRLHQWFVZHNF-UHFFFAOYSA-L. The full InChI is InChI=1S/C80H110N12O8.Cu/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);/q;+2/p-2.
What are the key properties of copper 6-N,24-N-bis(11-hydroxyundecyl)-15,33-bis(11-hydroxyundecylcarbamoyl)-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(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,24-dicarboximidate?
copper 6-N,24-N-bis(11-hydroxyundecyl)-15,33-bis(11-hydroxyundecylcarbamoyl)-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(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,24-dicarboximidate has a molecular weight of 1429.37 g/mol, XLogP of 14.55, 48 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for copper 6-N,24-N-bis(11-hydroxyundecyl)-15,33-bis(11-hydroxyundecylcarbamoyl)-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(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,24-dicarboximidate is sourced from PubChem (CID 15973349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).