copper 5,8,14,17,23,26,32,35-octahexyl-2,11,20,37,39-pentaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C81H113CuN7 — CID 168845445

About copper 5,8,14,17,23,26,32,35-octahexyl-2,11,20,37,39-pentaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

copper 5,8,14,17,23,26,32,35-octahexyl-2,11,20,37,39-pentaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 168845445) has the molecular formula C81H113CuN7 and a molecular weight of 1248.39 g/mol. Its IUPAC name is copper 5,8,14,17,23,26,32,35-octahexyl-2,11,20,37,39-pentaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

• Compound Name: copper 5,8,14,17,23,26,32,35-octahexyl-2,11,20,37,39-pentaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• PubChem CID: 168845445
• Molecular Formula: C81H113CuN7
• Molecular Weight: 1248.39 g/mol
• Exact Mass: 1246.84
• IUPAC Name: copper 5,8,14,17,23,26,32,35-octahexyl-2,11,20,37,39-pentaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• SMILES: CCCCCCc1ccc(CCCCCC)c2c1-c1cc3[n-]c(nc4nc(nc5[n-]c(nc-2n1)c1c(CCCCCC)ccc(CCCCCC)c51)-c1c(CCCCCC)ccc(CCCCCC)c1-4)c1c(CCCCCC)ccc(CCCCCC)c31.[Cu+2]
• InChI: InChI=1S/C81H113N7.Cu/c1-9-17-25-33-41-58-49-51-60(43-35-27-19-11-3)70-68(58)66-57-67-69-59(42-34-26-18-10-2)50-52-61(44-36-28-20-12-4)71(69)77(83-67)85-79-73-63(46-38-30-22-14-6)54-56-65(48-40-32-24-16-8)75(73)81(87-79)88-80-74-64(47-39-31-23-15-7)55-53-62(45-37-29-21-13-5)72(74)78(86-80)84-76(70)82-66;/h49-57H,9-48H2,1-8H3;/q-2;+2
• InChIKey: WNWORBZYKNIPFM-UHFFFAOYSA-N
• XLogP: 23.71
• TPSA: 92.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 40
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1248.39
LogP ≤ 5	23.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper 5,8,14,17,23,26,32,35-octahexyl-2,11,20,37,39-pentaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The IUPAC name of copper 5,8,14,17,23,26,32,35-octahexyl-2,11,20,37,39-pentaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 168845445) is copper 5,8,14,17,23,26,32,35-octahexyl-2,11,20,37,39-pentaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

What is the SMILES notation for copper 5,8,14,17,23,26,32,35-octahexyl-2,11,20,37,39-pentaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The canonical SMILES for copper 5,8,14,17,23,26,32,35-octahexyl-2,11,20,37,39-pentaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is CCCCCCc1ccc(CCCCCC)c2c1-c1cc3[n-]c(nc4nc(nc5[n-]c(nc-2n1)c1c(CCCCCC)ccc(CCCCCC)c51)-c1c(CCCCCC)ccc(CCCCCC)c1-4)c1c(CCCCCC)ccc(CCCCCC)c31.[Cu+2].

What is the InChIKey of copper 5,8,14,17,23,26,32,35-octahexyl-2,11,20,37,39-pentaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The InChIKey is WNWORBZYKNIPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H113N7.Cu/c1-9-17-25-33-41-58-49-51-60(43-35-27-19-11-3)70-68(58)66-57-67-69-59(42-34-26-18-10-2)50-52-61(44-36-28-20-12-4)71(69)77(83-67)85-79-73-63(46-38-30-22-14-6)54-56-65(48-40-32-24-16-8)75(73)81(87-79)88-80-74-64(47-39-31-23-15-7)55-53-62(45-37-29-21-13-5)72(74)78(86-80)84-76(70)82-66;/h49-57H,9-48H2,1-8H3;/q-2;+2.

What are the key properties of copper 5,8,14,17,23,26,32,35-octahexyl-2,11,20,37,39-pentaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

copper 5,8,14,17,23,26,32,35-octahexyl-2,11,20,37,39-pentaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 1248.39 g/mol, XLogP of 23.71, 40 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for copper 5,8,14,17,23,26,32,35-octahexyl-2,11,20,37,39-pentaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 168845445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).