copper 5,12,18,25,31,38,44,51-octapentyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene

C88H104CuN8 — CID 15095940

IUPACcopper 5,12,18,25,31,38,44,51-octapentyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
SMILESCCCCCc1c2c(c(CCCCC)c3ccccc13)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1c(CCCCC)c5ccccc5c(CCCCC)c41)-c1c-3c(CCCCC)c3ccccc3c1CCCCC)c1c(CCCCC)c3ccccc3c(CCCCC)c21.[Cu+2]
InChIInChI=1S/C88H104N8.Cu/c1-9-17-25-49-65-57-41-33-34-42-58(57)66(50-26-18-10-2)74-73(65)81-89-82(74)94-84-77-69(53-29-21-13-5)61-45-37-38-46-62(61)70(54-30-22-14-6)78(77)86(91-84)96-88-80-72(56-32-24-16-8)64-48-40-39-47-63(64)71(55-31-23-15-7)79(80)87(92-88)95-85-76-68(52-28-20-12-4)60-44-36-35-43-59(60)67(51-27-19-11-3)75(76)83(90-85)93-81;/h33-48H,9-32,49-56H2,1-8H3;/q-2;+2
InChIKeyFWEZGUTZVQRQGG-UHFFFAOYSA-N
MW1337.40 g/mol
LogP24.60
Rot. Bonds32

About copper 5,12,18,25,31,38,44,51-octapentyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene

copper 5,12,18,25,31,38,44,51-octapentyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene (PubChem CID 15095940) has the molecular formula C88H104CuN8 and a molecular weight of 1337.40 g/mol. Its IUPAC name is copper 5,12,18,25,31,38,44,51-octapentyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene.

Molecular Properties

Compound Namecopper 5,12,18,25,31,38,44,51-octapentyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
PubChem CID15095940
Molecular FormulaC88H104CuN8
Molecular Weight1337.40 g/mol
Exact Mass1335.77
IUPAC Namecopper 5,12,18,25,31,38,44,51-octapentyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
SMILESCCCCCc1c2c(c(CCCCC)c3ccccc13)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1c(CCCCC)c5ccccc5c(CCCCC)c41)-c1c-3c(CCCCC)c3ccccc3c1CCCCC)c1c(CCCCC)c3ccccc3c(CCCCC)c21.[Cu+2]
InChIInChI=1S/C88H104N8.Cu/c1-9-17-25-49-65-57-41-33-34-42-58(57)66(50-26-18-10-2)74-73(65)81-89-82(74)94-84-77-69(53-29-21-13-5)61-45-37-38-46-62(61)70(54-30-22-14-6)78(77)86(91-84)96-88-80-72(56-32-24-16-8)64-48-40-39-47-63(64)71(55-31-23-15-7)79(80)87(92-88)95-85-76-68(52-28-20-12-4)60-44-36-35-43-59(60)67(51-27-19-11-3)75(76)83(90-85)93-81;/h33-48H,9-32,49-56H2,1-8H3;/q-2;+2
InChIKeyFWEZGUTZVQRQGG-UHFFFAOYSA-N
XLogP24.60
TPSA105.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001337.40
LogP ≤ 524.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze copper 5,12,18,25,31,38,44,51-octapentyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene with MolForge

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Related Compounds

copper 5-N,23-N-dibutyl-14,32-dipentyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[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(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-5,23-diamine
CID 58445517
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iron(2+);7,10,20,23,33,36,46,49-octaheptyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
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Frequently Asked Questions

What is the IUPAC name of copper 5,12,18,25,31,38,44,51-octapentyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene?
The IUPAC name of copper 5,12,18,25,31,38,44,51-octapentyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene (CID 15095940) is copper 5,12,18,25,31,38,44,51-octapentyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene.
What is the SMILES notation for copper 5,12,18,25,31,38,44,51-octapentyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene?
The canonical SMILES for copper 5,12,18,25,31,38,44,51-octapentyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene is CCCCCc1c2c(c(CCCCC)c3ccccc13)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1c(CCCCC)c5ccccc5c(CCCCC)c41)-c1c-3c(CCCCC)c3ccccc3c1CCCCC)c1c(CCCCC)c3ccccc3c(CCCCC)c21.[Cu+2].
What is the InChIKey of copper 5,12,18,25,31,38,44,51-octapentyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene?
The InChIKey is FWEZGUTZVQRQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H104N8.Cu/c1-9-17-25-49-65-57-41-33-34-42-58(57)66(50-26-18-10-2)74-73(65)81-89-82(74)94-84-77-69(53-29-21-13-5)61-45-37-38-46-62(61)70(54-30-22-14-6)78(77)86(91-84)96-88-80-72(56-32-24-16-8)64-48-40-39-47-63(64)71(55-31-23-15-7)79(80)87(92-88)95-85-76-68(52-28-20-12-4)60-44-36-35-43-59(60)67(51-27-19-11-3)75(76)83(90-85)93-81;/h33-48H,9-32,49-56H2,1-8H3;/q-2;+2.
What are the key properties of copper 5,12,18,25,31,38,44,51-octapentyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene?
copper 5,12,18,25,31,38,44,51-octapentyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene has a molecular weight of 1337.40 g/mol, XLogP of 24.60, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper 5,12,18,25,31,38,44,51-octapentyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene is sourced from PubChem (CID 15095940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).