copper 6,7,15,16,24,25,33,34-octaoctoxy-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]tetracontane

C96H182CuN8O8 — CID 175871295

IUPACcopper 6,7,15,16,24,25,33,34-octaoctoxy-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]tetracontane
SMILESCCCCCCCCOC1CC2C3[N-]C(NC4NC(NC5[N-]C(NC6NC(N3)C3CC(OCCCCCCCC)C(OCCCCCCCC)CC63)C3CC(OCCCCCCCC)C(OCCCCCCCC)CC53)C3CC(OCCCCCCCC)C(OCCCCCCCC)CC43)C2CC1OCCCCCCCC.[Cu+2]
InChIInChI=1S/C96H182N8O8.Cu/c1-9-17-25-33-41-49-57-105-81-65-73-74(66-82(81)106-58-50-42-34-26-18-10-2)90-97-89(73)101-91-75-67-83(107-59-51-43-35-27-19-11-3)84(108-60-52-44-36-28-20-12-4)68-76(75)93(98-91)103-95-79-71-87(111-63-55-47-39-31-23-15-7)88(112-64-56-48-40-32-24-16-8)72-80(79)96(100-95)104-94-78-70-86(110-62-54-46-38-30-22-14-6)85(69-77(78)92(99-94)102-90)109-61-53-45-37-29-21-13-5;/h73-97,100-104H,9-72H2,1-8H3;/q-2;+2
InChIKeyNJPWRQRRUYHYLR-UHFFFAOYSA-N
MW1640.11 g/mol
LogP23.02
Rot. Bonds64

About copper 6,7,15,16,24,25,33,34-octaoctoxy-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]tetracontane

copper 6,7,15,16,24,25,33,34-octaoctoxy-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]tetracontane (PubChem CID 175871295) has the molecular formula C96H182CuN8O8 and a molecular weight of 1640.11 g/mol. Its IUPAC name is copper 6,7,15,16,24,25,33,34-octaoctoxy-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]tetracontane.

Molecular Properties

Compound Namecopper 6,7,15,16,24,25,33,34-octaoctoxy-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]tetracontane
PubChem CID175871295
Molecular FormulaC96H182CuN8O8
Molecular Weight1640.11 g/mol
Exact Mass1638.34
IUPAC Namecopper 6,7,15,16,24,25,33,34-octaoctoxy-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]tetracontane
SMILESCCCCCCCCOC1CC2C3[N-]C(NC4NC(NC5[N-]C(NC6NC(N3)C3CC(OCCCCCCCC)C(OCCCCCCCC)CC63)C3CC(OCCCCCCCC)C(OCCCCCCCC)CC53)C3CC(OCCCCCCCC)C(OCCCCCCCC)CC43)C2CC1OCCCCCCCC.[Cu+2]
InChIInChI=1S/C96H182N8O8.Cu/c1-9-17-25-33-41-49-57-105-81-65-73-74(66-82(81)106-58-50-42-34-26-18-10-2)90-97-89(73)101-91-75-67-83(107-59-51-43-35-27-19-11-3)84(108-60-52-44-36-28-20-12-4)68-76(75)93(98-91)103-95-79-71-87(111-63-55-47-39-31-23-15-7)88(112-64-56-48-40-32-24-16-8)72-80(79)96(100-95)104-94-78-70-86(110-62-54-46-38-30-22-14-6)85(69-77(78)92(99-94)102-90)109-61-53-45-37-29-21-13-5;/h73-97,100-104H,9-72H2,1-8H3;/q-2;+2
InChIKeyNJPWRQRRUYHYLR-UHFFFAOYSA-N
XLogP23.02
TPSA174.22 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds64
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001640.11
LogP ≤ 523.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze copper 6,7,15,16,24,25,33,34-octaoctoxy-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]tetracontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper 6,7,15,16,24,25,33,34-octaoctoxy-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]tetracontane?
The IUPAC name of copper 6,7,15,16,24,25,33,34-octaoctoxy-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]tetracontane (CID 175871295) is copper 6,7,15,16,24,25,33,34-octaoctoxy-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]tetracontane.
What is the SMILES notation for copper 6,7,15,16,24,25,33,34-octaoctoxy-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]tetracontane?
The canonical SMILES for copper 6,7,15,16,24,25,33,34-octaoctoxy-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]tetracontane is CCCCCCCCOC1CC2C3[N-]C(NC4NC(NC5[N-]C(NC6NC(N3)C3CC(OCCCCCCCC)C(OCCCCCCCC)CC63)C3CC(OCCCCCCCC)C(OCCCCCCCC)CC53)C3CC(OCCCCCCCC)C(OCCCCCCCC)CC43)C2CC1OCCCCCCCC.[Cu+2].
What is the InChIKey of copper 6,7,15,16,24,25,33,34-octaoctoxy-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]tetracontane?
The InChIKey is NJPWRQRRUYHYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H182N8O8.Cu/c1-9-17-25-33-41-49-57-105-81-65-73-74(66-82(81)106-58-50-42-34-26-18-10-2)90-97-89(73)101-91-75-67-83(107-59-51-43-35-27-19-11-3)84(108-60-52-44-36-28-20-12-4)68-76(75)93(98-91)103-95-79-71-87(111-63-55-47-39-31-23-15-7)88(112-64-56-48-40-32-24-16-8)72-80(79)96(100-95)104-94-78-70-86(110-62-54-46-38-30-22-14-6)85(69-77(78)92(99-94)102-90)109-61-53-45-37-29-21-13-5;/h73-97,100-104H,9-72H2,1-8H3;/q-2;+2.
What are the key properties of copper 6,7,15,16,24,25,33,34-octaoctoxy-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]tetracontane?
copper 6,7,15,16,24,25,33,34-octaoctoxy-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]tetracontane has a molecular weight of 1640.11 g/mol, XLogP of 23.02, 64 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for copper 6,7,15,16,24,25,33,34-octaoctoxy-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]tetracontane is sourced from PubChem (CID 175871295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).