14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diolate;nickel(2+)

C62H56N4NiO2 — CID 15975216

About 14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diolate;nickel(2+)

14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diolate;nickel(2+) (PubChem CID 15975216) has the molecular formula C62H56N4NiO2 and a molecular weight of 947.85 g/mol. Its IUPAC name is 14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diolate;nickel(2+).

Molecular Properties

• Compound Name: 14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diolate;nickel(2+)
• PubChem CID: 15975216
• Molecular Formula: C62H56N4NiO2
• Molecular Weight: 947.85 g/mol
• Exact Mass: 946.38
• IUPAC Name: 14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diolate;nickel(2+)
• SMILES: CC(C)(C)c1cc(/C2=C3\C=CC(=N3)c3c4c(c([O-])c5ccccc35)=C/C(=C(\c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C3=N/C(=c5\c6c(c([O-])c7ccccc57)C=C2N=6)C=C3)N=4)cc(C(C)(C)C)c1.[Ni+2]
• InChI: InChI=1S/C62H58N4O2.Ni/c1-59(2,3)35-25-33(26-36(29-35)60(4,5)6)51-45-21-23-47(63-45)53-39-17-13-16-20-42(39)58(68)44-32-50(66-56(44)53)52(34-27-37(61(7,8)9)30-38(28-34)62(10,11)12)46-22-24-48(64-46)54-40-18-14-15-19-41(40)57(67)43-31-49(51)65-55(43)54;/h13-32,67-68H,1-12H3;/q;+2/p-2/b51-45-,51-49-,52-46-,52-50-,53-47-,54-48-
• InChIKey: JNGKMZRUEMWEEI-FHISPXDCSA-L
• XLogP: 10.73
• TPSA: 95.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.85
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diolate;nickel(2+)?

The IUPAC name of 14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diolate;nickel(2+) (CID 15975216) is 14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diolate;nickel(2+).

What is the SMILES notation for 14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diolate;nickel(2+)?

The canonical SMILES for 14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diolate;nickel(2+) is CC(C)(C)c1cc(/C2=C3\C=CC(=N3)c3c4c(c([O-])c5ccccc35)=C/C(=C(\c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C3=N/C(=c5\c6c(c([O-])c7ccccc57)C=C2N=6)C=C3)N=4)cc(C(C)(C)C)c1.[Ni+2].

What is the InChIKey of 14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diolate;nickel(2+)?

The InChIKey is JNGKMZRUEMWEEI-FHISPXDCSA-L. The full InChI is InChI=1S/C62H58N4O2.Ni/c1-59(2,3)35-25-33(26-36(29-35)60(4,5)6)51-45-21-23-47(63-45)53-39-17-13-16-20-42(39)58(68)44-32-50(66-56(44)53)52(34-27-37(61(7,8)9)30-38(28-34)62(10,11)12)46-22-24-48(64-46)54-40-18-14-15-19-41(40)57(67)43-31-49(51)65-55(43)54;/h13-32,67-68H,1-12H3;/q;+2/p-2/b51-45-,51-49-,52-46-,52-50-,53-47-,54-48-;.

What are the key properties of 14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diolate;nickel(2+)?

14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diolate;nickel(2+) has a molecular weight of 947.85 g/mol, XLogP of 10.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diolate;nickel(2+) is sourced from PubChem (CID 15975216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).