2,19,36,53,69,71-hexaza-70,72-diazanidaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.05,10.011,16.021,34.022,27.028,33.038,51.039,44.045,50.055,68.056,61.062,67]doheptaconta-1,3,5,7,9,11,13,15,17,19,21(34),22,24,26,28,30,32,35(71),36,38(51),39,41,43,45,47,49,52,54(69),55(68),56,58,60,62,64,66-pentatriacontaene;iron(2+)

C64H32FeN8 — CID 134915850

IUPAC2,19,36,53,69,71-hexaza-70,72-diazanidaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.05,10.011,16.021,34.022,27.028,33.038,51.039,44.045,50.055,68.056,61.062,67]doheptaconta-1,3,5,7,9,11,13,15,17,19,21(34),22,24,26,28,30,32,35(71),36,38(51),39,41,43,45,47,49,52,54(69),55(68),56,58,60,62,64,66-pentatriacontaene;iron(2+)
SMILES[Fe+2].c1ccc2c(c1)c1c(c3ccccc32)-c2nc-1nc1[n-]c(nc3nc(nc4[n-]c(n2)c2c5ccccc5c5ccccc5c42)-c2c-3c3ccccc3c3ccccc23)c2c3ccccc3c3ccccc3c12
InChIInChI=1S/C64H32N8.Fe/c1-9-25-41-33(17-1)34-18-2-10-26-42(34)50-49(41)57-65-58(50)70-60-53-45-29-13-5-21-37(45)38-22-6-14-30-46(38)54(53)62(67-60)72-64-56-48-32-16-8-24-40(48)39-23-7-15-31-47(39)55(56)63(68-64)71-61-52-44-28-12-4-20-36(44)35-19-3-11-27-43(35)51(52)59(66-61)69-57;/h1-32H;/q-2;+2
InChIKeyGGDOIHOPCFZCSK-UHFFFAOYSA-N
MW968.86 g/mol
LogP15.35
Rot. Bonds

About 2,19,36,53,69,71-hexaza-70,72-diazanidaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.05,10.011,16.021,34.022,27.028,33.038,51.039,44.045,50.055,68.056,61.062,67]doheptaconta-1,3,5,7,9,11,13,15,17,19,21(34),22,24,26,28,30,32,35(71),36,38(51),39,41,43,45,47,49,52,54(69),55(68),56,58,60,62,64,66-pentatriacontaene;iron(2+)

2,19,36,53,69,71-hexaza-70,72-diazanidaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.05,10.011,16.021,34.022,27.028,33.038,51.039,44.045,50.055,68.056,61.062,67]doheptaconta-1,3,5,7,9,11,13,15,17,19,21(34),22,24,26,28,30,32,35(71),36,38(51),39,41,43,45,47,49,52,54(69),55(68),56,58,60,62,64,66-pentatriacontaene;iron(2+) (PubChem CID 134915850) has the molecular formula C64H32FeN8 and a molecular weight of 968.86 g/mol. Its IUPAC name is 2,19,36,53,69,71-hexaza-70,72-diazanidaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.05,10.011,16.021,34.022,27.028,33.038,51.039,44.045,50.055,68.056,61.062,67]doheptaconta-1,3,5,7,9,11,13,15,17,19,21(34),22,24,26,28,30,32,35(71),36,38(51),39,41,43,45,47,49,52,54(69),55(68),56,58,60,62,64,66-pentatriacontaene;iron(2+).

Molecular Properties

Compound Name2,19,36,53,69,71-hexaza-70,72-diazanidaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.05,10.011,16.021,34.022,27.028,33.038,51.039,44.045,50.055,68.056,61.062,67]doheptaconta-1,3,5,7,9,11,13,15,17,19,21(34),22,24,26,28,30,32,35(71),36,38(51),39,41,43,45,47,49,52,54(69),55(68),56,58,60,62,64,66-pentatriacontaene;iron(2+)
PubChem CID134915850
Molecular FormulaC64H32FeN8
Molecular Weight968.86 g/mol
Exact Mass968.21
IUPAC Name2,19,36,53,69,71-hexaza-70,72-diazanidaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.05,10.011,16.021,34.022,27.028,33.038,51.039,44.045,50.055,68.056,61.062,67]doheptaconta-1,3,5,7,9,11,13,15,17,19,21(34),22,24,26,28,30,32,35(71),36,38(51),39,41,43,45,47,49,52,54(69),55(68),56,58,60,62,64,66-pentatriacontaene;iron(2+)
SMILES[Fe+2].c1ccc2c(c1)c1c(c3ccccc32)-c2nc-1nc1[n-]c(nc3nc(nc4[n-]c(n2)c2c5ccccc5c5ccccc5c42)-c2c-3c3ccccc3c3ccccc23)c2c3ccccc3c3ccccc3c12
InChIInChI=1S/C64H32N8.Fe/c1-9-25-41-33(17-1)34-18-2-10-26-42(34)50-49(41)57-65-58(50)70-60-53-45-29-13-5-21-37(45)38-22-6-14-30-46(38)54(53)62(67-60)72-64-56-48-32-16-8-24-40(48)39-23-7-15-31-47(39)55(56)63(68-64)71-61-52-44-28-12-4-20-36(44)35-19-3-11-27-43(35)51(52)59(66-61)69-57;/h1-32H;/q-2;+2
InChIKeyGGDOIHOPCFZCSK-UHFFFAOYSA-N
XLogP15.35
TPSA105.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.86
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,19,36,53,69,71-hexaza-70,72-diazanidaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.05,10.011,16.021,34.022,27.028,33.038,51.039,44.045,50.055,68.056,61.062,67]doheptaconta-1,3,5,7,9,11,13,15,17,19,21(34),22,24,26,28,30,32,35(71),36,38(51),39,41,43,45,47,49,52,54(69),55(68),56,58,60,62,64,66-pentatriacontaene;iron(2+) with MolForge

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Related Compounds

CID 11734841
CID 11734841
chromium(2+);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-nonadecaene
CID 14475251
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-nonadecaene;tungsten(2+)
CID 58704007
6,15,24,33,39,48,57,66,68,70,72,74-dodecaza-67,69,71,73-tetrazanidaheptadecacyclo[36.28.1.15,34.17,14.116,23.125,32.140,47.149,56.158,65.02,37.04,35.08,13.017,22.026,31.041,46.050,55.059,64]tetraheptaconta-1,3,5,7(74),8,10,12,14,16,18,20,22,24,26,28,30,32(72),33,35,37,39,41,43,45,47(70),48,50,52,54,56,58(68),59,61,63,65-pentatriacontaene;bis(iron(2+))
CID 22833843
copper 5,12,18,25,31,38,44,51-octapentyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
CID 15095940
lithium;cobalt;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-nonadecaene
CID 11734546
zinc 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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23,32-tetrol
CID 138962557
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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23,32-tetramine;nickel(2+)
CID 170984246
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-nonadecaene;oxohafnium(2+)
CID 4282575
2,11,20,29,37,38-hexaza-39,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+);hydrate
CID 131664299
chlororuthenium(2+);5,12,18,25,31,38,44,51-octa(indol-1-yl)-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
CID 58838826
copper;copper;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-nonadecaene;methylphosphane
CID 161283194

Frequently Asked Questions

What is the IUPAC name of 2,19,36,53,69,71-hexaza-70,72-diazanidaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.05,10.011,16.021,34.022,27.028,33.038,51.039,44.045,50.055,68.056,61.062,67]doheptaconta-1,3,5,7,9,11,13,15,17,19,21(34),22,24,26,28,30,32,35(71),36,38(51),39,41,43,45,47,49,52,54(69),55(68),56,58,60,62,64,66-pentatriacontaene;iron(2+)?
The IUPAC name of 2,19,36,53,69,71-hexaza-70,72-diazanidaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.05,10.011,16.021,34.022,27.028,33.038,51.039,44.045,50.055,68.056,61.062,67]doheptaconta-1,3,5,7,9,11,13,15,17,19,21(34),22,24,26,28,30,32,35(71),36,38(51),39,41,43,45,47,49,52,54(69),55(68),56,58,60,62,64,66-pentatriacontaene;iron(2+) (CID 134915850) is 2,19,36,53,69,71-hexaza-70,72-diazanidaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.05,10.011,16.021,34.022,27.028,33.038,51.039,44.045,50.055,68.056,61.062,67]doheptaconta-1,3,5,7,9,11,13,15,17,19,21(34),22,24,26,28,30,32,35(71),36,38(51),39,41,43,45,47,49,52,54(69),55(68),56,58,60,62,64,66-pentatriacontaene;iron(2+).
What is the SMILES notation for 2,19,36,53,69,71-hexaza-70,72-diazanidaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.05,10.011,16.021,34.022,27.028,33.038,51.039,44.045,50.055,68.056,61.062,67]doheptaconta-1,3,5,7,9,11,13,15,17,19,21(34),22,24,26,28,30,32,35(71),36,38(51),39,41,43,45,47,49,52,54(69),55(68),56,58,60,62,64,66-pentatriacontaene;iron(2+)?
The canonical SMILES for 2,19,36,53,69,71-hexaza-70,72-diazanidaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.05,10.011,16.021,34.022,27.028,33.038,51.039,44.045,50.055,68.056,61.062,67]doheptaconta-1,3,5,7,9,11,13,15,17,19,21(34),22,24,26,28,30,32,35(71),36,38(51),39,41,43,45,47,49,52,54(69),55(68),56,58,60,62,64,66-pentatriacontaene;iron(2+) is [Fe+2].c1ccc2c(c1)c1c(c3ccccc32)-c2nc-1nc1[n-]c(nc3nc(nc4[n-]c(n2)c2c5ccccc5c5ccccc5c42)-c2c-3c3ccccc3c3ccccc23)c2c3ccccc3c3ccccc3c12.
What is the InChIKey of 2,19,36,53,69,71-hexaza-70,72-diazanidaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.05,10.011,16.021,34.022,27.028,33.038,51.039,44.045,50.055,68.056,61.062,67]doheptaconta-1,3,5,7,9,11,13,15,17,19,21(34),22,24,26,28,30,32,35(71),36,38(51),39,41,43,45,47,49,52,54(69),55(68),56,58,60,62,64,66-pentatriacontaene;iron(2+)?
The InChIKey is GGDOIHOPCFZCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H32N8.Fe/c1-9-25-41-33(17-1)34-18-2-10-26-42(34)50-49(41)57-65-58(50)70-60-53-45-29-13-5-21-37(45)38-22-6-14-30-46(38)54(53)62(67-60)72-64-56-48-32-16-8-24-40(48)39-23-7-15-31-47(39)55(56)63(68-64)71-61-52-44-28-12-4-20-36(44)35-19-3-11-27-43(35)51(52)59(66-61)69-57;/h1-32H;/q-2;+2.
What are the key properties of 2,19,36,53,69,71-hexaza-70,72-diazanidaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.05,10.011,16.021,34.022,27.028,33.038,51.039,44.045,50.055,68.056,61.062,67]doheptaconta-1,3,5,7,9,11,13,15,17,19,21(34),22,24,26,28,30,32,35(71),36,38(51),39,41,43,45,47,49,52,54(69),55(68),56,58,60,62,64,66-pentatriacontaene;iron(2+)?
2,19,36,53,69,71-hexaza-70,72-diazanidaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.05,10.011,16.021,34.022,27.028,33.038,51.039,44.045,50.055,68.056,61.062,67]doheptaconta-1,3,5,7,9,11,13,15,17,19,21(34),22,24,26,28,30,32,35(71),36,38(51),39,41,43,45,47,49,52,54(69),55(68),56,58,60,62,64,66-pentatriacontaene;iron(2+) has a molecular weight of 968.86 g/mol, XLogP of 15.35, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,19,36,53,69,71-hexaza-70,72-diazanidaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.05,10.011,16.021,34.022,27.028,33.038,51.039,44.045,50.055,68.056,61.062,67]doheptaconta-1,3,5,7,9,11,13,15,17,19,21(34),22,24,26,28,30,32,35(71),36,38(51),39,41,43,45,47,49,52,54(69),55(68),56,58,60,62,64,66-pentatriacontaene;iron(2+) is sourced from PubChem (CID 134915850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).