tert-butyl 14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;nickel(2+)

C50H36N4NiO2 — CID 11147116

IUPACtert-butyl 14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;nickel(2+)
SMILESCC(C)(C)OC(=O)c1c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([n-]5)c3c3ccccc13)C=C4)C2.[Ni+2]
InChIInChI=1S/C50H37N4O2.Ni/c1-50(2,3)56-49(55)46-33-21-13-14-22-34(33)47-41-28-27-39(53-41)44(31-17-9-5-10-18-31)37-24-23-36(51-37)43(30-15-7-4-8-16-30)38-25-26-40(52-38)45(32-19-11-6-12-20-32)42-29-35(46)48(47)54-42;/h4-28H,29H2,1-3H3,(H-,51,52,53,54,55);/q-1;+2/p-1
InChIKeyYSFXLYYZJBXOCF-UHFFFAOYSA-M
MW783.56 g/mol
LogP11.59
Rot. Bonds4

About tert-butyl 14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;nickel(2+)

tert-butyl 14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;nickel(2+) (PubChem CID 11147116) has the molecular formula C50H36N4NiO2 and a molecular weight of 783.56 g/mol. Its IUPAC name is tert-butyl 14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;nickel(2+).

Molecular Properties

Compound Nametert-butyl 14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;nickel(2+)
PubChem CID11147116
Molecular FormulaC50H36N4NiO2
Molecular Weight783.56 g/mol
Exact Mass782.22
IUPAC Nametert-butyl 14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;nickel(2+)
SMILESCC(C)(C)OC(=O)c1c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([n-]5)c3c3ccccc13)C=C4)C2.[Ni+2]
InChIInChI=1S/C50H37N4O2.Ni/c1-50(2,3)56-49(55)46-33-21-13-14-22-34(33)47-41-28-27-39(53-41)44(31-17-9-5-10-18-31)37-24-23-36(51-37)43(30-15-7-4-8-16-30)38-25-26-40(52-38)45(32-19-11-6-12-20-32)42-29-35(46)48(47)54-42;/h4-28H,29H2,1-3H3,(H-,51,52,53,54,55);/q-1;+2/p-1
InChIKeyYSFXLYYZJBXOCF-UHFFFAOYSA-M
XLogP11.59
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.56
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;nickel(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;nickel(2+)?
The IUPAC name of tert-butyl 14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;nickel(2+) (CID 11147116) is tert-butyl 14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;nickel(2+).
What is the SMILES notation for tert-butyl 14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;nickel(2+)?
The canonical SMILES for tert-butyl 14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;nickel(2+) is CC(C)(C)OC(=O)c1c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([n-]5)c3c3ccccc13)C=C4)C2.[Ni+2].
What is the InChIKey of tert-butyl 14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;nickel(2+)?
The InChIKey is YSFXLYYZJBXOCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C50H37N4O2.Ni/c1-50(2,3)56-49(55)46-33-21-13-14-22-34(33)47-41-28-27-39(53-41)44(31-17-9-5-10-18-31)37-24-23-36(51-37)43(30-15-7-4-8-16-30)38-25-26-40(52-38)45(32-19-11-6-12-20-32)42-29-35(46)48(47)54-42;/h4-28H,29H2,1-3H3,(H-,51,52,53,54,55);/q-1;+2/p-1.
What are the key properties of tert-butyl 14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;nickel(2+)?
tert-butyl 14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;nickel(2+) has a molecular weight of 783.56 g/mol, XLogP of 11.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;nickel(2+) is sourced from PubChem (CID 11147116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).