4-(15,16,24,25,33,34-hexabutoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-2-methylbut-3-yn-2-ol;nickel(2+)

C61H70N8NiO7 — CID 10510353

IUPAC4-(15,16,24,25,33,34-hexabutoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-2-methylbut-3-yn-2-ol;nickel(2+)
SMILESCCCCOc1cc2c(cc1OCCCC)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(OCCCC)c(OCCCC)cc41)-c1cc(OCCCC)c(OCCCC)cc1-3)c1cc(C#CC(C)(C)O)ccc21.[Ni+2]
InChIInChI=1S/C61H70N8O7.Ni/c1-9-15-25-71-47-32-41-42(33-48(47)72-26-16-10-2)57-65-55(41)63-53-39-22-21-38(23-24-61(7,8)70)31-40(39)54(62-53)64-56-43-34-49(73-27-17-11-3)50(74-28-18-12-4)35-44(43)58(66-56)68-60-46-37-52(76-30-20-14-6)51(75-29-19-13-5)36-45(46)59(67-57)69-60;/h21-22,31-37,70H,9-20,25-30H2,1-8H3;/q-2;+2
InChIKeyFUPOHFANYRQIBN-UHFFFAOYSA-N
MW1085.97 g/mol
LogP13.32
Rot. Bonds24

About 4-(15,16,24,25,33,34-hexabutoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-2-methylbut-3-yn-2-ol;nickel(2+)

4-(15,16,24,25,33,34-hexabutoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-2-methylbut-3-yn-2-ol;nickel(2+) (PubChem CID 10510353) has the molecular formula C61H70N8NiO7 and a molecular weight of 1085.97 g/mol. Its IUPAC name is 4-(15,16,24,25,33,34-hexabutoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-2-methylbut-3-yn-2-ol;nickel(2+).

Molecular Properties

Compound Name4-(15,16,24,25,33,34-hexabutoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-2-methylbut-3-yn-2-ol;nickel(2+)
PubChem CID10510353
Molecular FormulaC61H70N8NiO7
Molecular Weight1085.97 g/mol
Exact Mass1084.47
IUPAC Name4-(15,16,24,25,33,34-hexabutoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-2-methylbut-3-yn-2-ol;nickel(2+)
SMILESCCCCOc1cc2c(cc1OCCCC)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(OCCCC)c(OCCCC)cc41)-c1cc(OCCCC)c(OCCCC)cc1-3)c1cc(C#CC(C)(C)O)ccc21.[Ni+2]
InChIInChI=1S/C61H70N8O7.Ni/c1-9-15-25-71-47-32-41-42(33-48(47)72-26-16-10-2)57-65-55(41)63-53-39-22-21-38(23-24-61(7,8)70)31-40(39)54(62-53)64-56-43-34-49(73-27-17-11-3)50(74-28-18-12-4)35-44(43)58(66-56)68-60-46-37-52(76-30-20-14-6)51(75-29-19-13-5)36-45(46)59(67-57)69-60;/h21-22,31-37,70H,9-20,25-30H2,1-8H3;/q-2;+2
InChIKeyFUPOHFANYRQIBN-UHFFFAOYSA-N
XLogP13.32
TPSA181.15 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.97
LogP ≤ 513.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-(15,16,24,25,33,34-hexabutoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-2-methylbut-3-yn-2-ol;nickel(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(15,16,24,25,33,34-hexabutoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-2-methylbut-3-yn-2-ol;nickel(2+)?
The IUPAC name of 4-(15,16,24,25,33,34-hexabutoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-2-methylbut-3-yn-2-ol;nickel(2+) (CID 10510353) is 4-(15,16,24,25,33,34-hexabutoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-2-methylbut-3-yn-2-ol;nickel(2+).
What is the SMILES notation for 4-(15,16,24,25,33,34-hexabutoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-2-methylbut-3-yn-2-ol;nickel(2+)?
The canonical SMILES for 4-(15,16,24,25,33,34-hexabutoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-2-methylbut-3-yn-2-ol;nickel(2+) is CCCCOc1cc2c(cc1OCCCC)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(OCCCC)c(OCCCC)cc41)-c1cc(OCCCC)c(OCCCC)cc1-3)c1cc(C#CC(C)(C)O)ccc21.[Ni+2].
What is the InChIKey of 4-(15,16,24,25,33,34-hexabutoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-2-methylbut-3-yn-2-ol;nickel(2+)?
The InChIKey is FUPOHFANYRQIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H70N8O7.Ni/c1-9-15-25-71-47-32-41-42(33-48(47)72-26-16-10-2)57-65-55(41)63-53-39-22-21-38(23-24-61(7,8)70)31-40(39)54(62-53)64-56-43-34-49(73-27-17-11-3)50(74-28-18-12-4)35-44(43)58(66-56)68-60-46-37-52(76-30-20-14-6)51(75-29-19-13-5)36-45(46)59(67-57)69-60;/h21-22,31-37,70H,9-20,25-30H2,1-8H3;/q-2;+2.
What are the key properties of 4-(15,16,24,25,33,34-hexabutoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-2-methylbut-3-yn-2-ol;nickel(2+)?
4-(15,16,24,25,33,34-hexabutoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-2-methylbut-3-yn-2-ol;nickel(2+) has a molecular weight of 1085.97 g/mol, XLogP of 13.32, 24 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(15,16,24,25,33,34-hexabutoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)-2-methylbut-3-yn-2-ol;nickel(2+) is sourced from PubChem (CID 10510353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).