34,34-dimethyl-24,29,39,44-tetraoxa-9,12-diazanonacyclo[43.2.2.220,23.230,33.235,38.16,10.111,15.02,7.014,19]heptapentaconta-1(47),2,4,6(57),7,9,11,13,15(56),16,18,20(55),21,23(54),30,32,35,37,45,48,50,52-docosaene;iron(2+);bis(propan-2-one);bis(2-pyridin-2-ylpyridine);dihexafluorophosphate

C79H76F12FeN6O6P2 — CID 139115383

IUPAC34,34-dimethyl-24,29,39,44-tetraoxa-9,12-diazanonacyclo[43.2.2.220,23.230,33.235,38.16,10.111,15.02,7.014,19]heptapentaconta-1(47),2,4,6(57),7,9,11,13,15(56),16,18,20(55),21,23(54),30,32,35,37,45,48,50,52-docosaene;iron(2+);bis(propan-2-one);bis(2-pyridin-2-ylpyridine);dihexafluorophosphate
SMILESCC(C)=O.CC(C)=O.CC1(C)c2ccc(cc2)OCCCCOc2ccc(cc2)-c2cccc3cc(ncc23)-c2cc3cccc(c3cn2)-c2ccc(cc2)OCCCCOc2ccc1cc2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Fe+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C53H48N2O4.2C10H8N2.2C3H6O.2F6P.Fe/c1-53(2)41-17-25-45(26-18-41)58-31-5-3-29-56-43-21-13-37(14-22-43)47-11-7-9-39-33-51(54-35-49(39)47)52-34-40-10-8-12-48(50(40)36-55-52)38-15-23-44(24-16-38)57-30-4-6-32-59-46-27-19-42(53)20-28-46;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-3(2)4;2*1-7(2,3,4,5)6;/h7-28,33-36H,3-6,29-32H2,1-2H3;2*1-8H;2*1-2H3;;;/q;;;;;2*-1;+2
InChIKeyCKSQLIIOVGEFJP-UHFFFAOYSA-N
MW1551.28 g/mol
LogP25.14
Rot. Bonds2

About 34,34-dimethyl-24,29,39,44-tetraoxa-9,12-diazanonacyclo[43.2.2.220,23.230,33.235,38.16,10.111,15.02,7.014,19]heptapentaconta-1(47),2,4,6(57),7,9,11,13,15(56),16,18,20(55),21,23(54),30,32,35,37,45,48,50,52-docosaene;iron(2+);bis(propan-2-one);bis(2-pyridin-2-ylpyridine);dihexafluorophosphate

34,34-dimethyl-24,29,39,44-tetraoxa-9,12-diazanonacyclo[43.2.2.220,23.230,33.235,38.16,10.111,15.02,7.014,19]heptapentaconta-1(47),2,4,6(57),7,9,11,13,15(56),16,18,20(55),21,23(54),30,32,35,37,45,48,50,52-docosaene;iron(2+);bis(propan-2-one);bis(2-pyridin-2-ylpyridine);dihexafluorophosphate (PubChem CID 139115383) has the molecular formula C79H76F12FeN6O6P2 and a molecular weight of 1551.28 g/mol. Its IUPAC name is 34,34-dimethyl-24,29,39,44-tetraoxa-9,12-diazanonacyclo[43.2.2.220,23.230,33.235,38.16,10.111,15.02,7.014,19]heptapentaconta-1(47),2,4,6(57),7,9,11,13,15(56),16,18,20(55),21,23(54),30,32,35,37,45,48,50,52-docosaene;iron(2+);bis(propan-2-one);bis(2-pyridin-2-ylpyridine);dihexafluorophosphate.

Molecular Properties

Compound Name34,34-dimethyl-24,29,39,44-tetraoxa-9,12-diazanonacyclo[43.2.2.220,23.230,33.235,38.16,10.111,15.02,7.014,19]heptapentaconta-1(47),2,4,6(57),7,9,11,13,15(56),16,18,20(55),21,23(54),30,32,35,37,45,48,50,52-docosaene;iron(2+);bis(propan-2-one);bis(2-pyridin-2-ylpyridine);dihexafluorophosphate
PubChem CID139115383
Molecular FormulaC79H76F12FeN6O6P2
Molecular Weight1551.28 g/mol
Exact Mass1550.45
IUPAC Name34,34-dimethyl-24,29,39,44-tetraoxa-9,12-diazanonacyclo[43.2.2.220,23.230,33.235,38.16,10.111,15.02,7.014,19]heptapentaconta-1(47),2,4,6(57),7,9,11,13,15(56),16,18,20(55),21,23(54),30,32,35,37,45,48,50,52-docosaene;iron(2+);bis(propan-2-one);bis(2-pyridin-2-ylpyridine);dihexafluorophosphate
SMILESCC(C)=O.CC(C)=O.CC1(C)c2ccc(cc2)OCCCCOc2ccc(cc2)-c2cccc3cc(ncc23)-c2cc3cccc(c3cn2)-c2ccc(cc2)OCCCCOc2ccc1cc2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Fe+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C53H48N2O4.2C10H8N2.2C3H6O.2F6P.Fe/c1-53(2)41-17-25-45(26-18-41)58-31-5-3-29-56-43-21-13-37(14-22-43)47-11-7-9-39-33-51(54-35-49(39)47)52-34-40-10-8-12-48(50(40)36-55-52)38-15-23-44(24-16-38)57-30-4-6-32-59-46-27-19-42(53)20-28-46;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-3(2)4;2*1-7(2,3,4,5)6;/h7-28,33-36H,3-6,29-32H2,1-2H3;2*1-8H;2*1-2H3;;;/q;;;;;2*-1;+2
InChIKeyCKSQLIIOVGEFJP-UHFFFAOYSA-N
XLogP25.14
TPSA148.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001551.28
LogP ≤ 525.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 34,34-dimethyl-24,29,39,44-tetraoxa-9,12-diazanonacyclo[43.2.2.220,23.230,33.235,38.16,10.111,15.02,7.014,19]heptapentaconta-1(47),2,4,6(57),7,9,11,13,15(56),16,18,20(55),21,23(54),30,32,35,37,45,48,50,52-docosaene;iron(2+);bis(propan-2-one);bis(2-pyridin-2-ylpyridine);dihexafluorophosphate with MolForge

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Related Compounds

Tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tris(1-(4-phenoxybenzene-6-id-1-yl)isoquinoline);tris(2-phenyl-5-(trifluoromethyl)pyridine);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine)
CID 158520058
4-Tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)-2-dibenzofuran-4-ylbenzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]pyridine;2-[3-dibenzofuran-4-yl-4-[2-[3-[2-[2-dibenzofuran-4-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;tris(iridium(3+));2-[3-(3-phenylphenyl)-4-[2-[3-[2-[2-(3-phenylphenyl)-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine
CID 158844926
Cobalt(3+);35,35-dimethyl-24,27,30,40,43,46-hexaoxa-9,12-diazanonacyclo[45.2.2.220,23.231,34.236,39.16,10.111,15.02,7.014,19]nonapentaconta-1(49),2,4,6(59),7,9,11,13,15(58),16,18,20(57),21,23(56),31,33,36,38,47,50,52,54-docosaene;bis(8-(4-methoxyphenyl)-3-[8-(4-methoxyphenyl)isoquinolin-3-yl]isoquinoline);bis(propan-2-one);trihexafluorophosphate
CID 139115384
Cobalt(3+);tris(8-(4-methoxyphenyl)-3-[8-(4-methoxyphenyl)isoquinolin-3-yl]isoquinoline);tetrakis(propan-2-one);trihexafluorophosphate
CID 139115385
4-[3-(4-Methoxyphenyl)phenyl]-2,6-dipyridin-2-ylpyridine;8-(4-methoxyphenyl)-2-(2,4,6-trimethylphenyl)-1,10-phenanthroline;pyridine;ruthenium(2+);dihexafluorophosphate
CID 139138869
Acetonitrile;iron(2+);bis(4-(naphthalen-2-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate
CID 139152439
Bis(iron(2+));tetrakis(4-[2-(naphthalen-2-ylmethoxy)ethoxy]-2,6-dipyridin-2-ylpyridine);tetrahexafluorophosphate
CID 139152440
Acetonitrile;bis(4-(naphthalen-2-ylmethoxy)-2,6-dipyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
CID 139152441
Tris(acetonitrile);bis(22,22-dimethyl-14,17,27,30-tetraoxa-8,36,45-triazahexacyclo[32.2.2.27,10.218,21.223,26.12,6]pentatetraconta-1(36),2(45),3,5,7,9,18(42),19,21(41),23,25,34,37,39,43-pentadecaene);ethoxyethane;bis(palladium(2+));tetratetrafluoroborate
CID 139155313
bis[5,5"-bis-(4-methoxy-2,6-dimethylphenyl)-[2,2':6,2"]terpyridine]iron(II) hexafluorophosphate hexa-acetonitrile solvate
CID 139160959
bis[5,5"-bis-(4-methoxy-2,6-dimethylphenyl)-[2,2':6,2"]terpyridine]cobalt(II) hexafluorophosphate hexa-acetonitrile solvate
CID 139160960
bis[5,5"-bis-(4-methoxy-2,6-dimethylphenyl)-[2,2':6,2"]terpyridine]ruthenium(II) hexafluorophosphate hexa-acetonitrile solvate
CID 139160961

Frequently Asked Questions

What is the IUPAC name of 34,34-dimethyl-24,29,39,44-tetraoxa-9,12-diazanonacyclo[43.2.2.220,23.230,33.235,38.16,10.111,15.02,7.014,19]heptapentaconta-1(47),2,4,6(57),7,9,11,13,15(56),16,18,20(55),21,23(54),30,32,35,37,45,48,50,52-docosaene;iron(2+);bis(propan-2-one);bis(2-pyridin-2-ylpyridine);dihexafluorophosphate?
The IUPAC name of 34,34-dimethyl-24,29,39,44-tetraoxa-9,12-diazanonacyclo[43.2.2.220,23.230,33.235,38.16,10.111,15.02,7.014,19]heptapentaconta-1(47),2,4,6(57),7,9,11,13,15(56),16,18,20(55),21,23(54),30,32,35,37,45,48,50,52-docosaene;iron(2+);bis(propan-2-one);bis(2-pyridin-2-ylpyridine);dihexafluorophosphate (CID 139115383) is 34,34-dimethyl-24,29,39,44-tetraoxa-9,12-diazanonacyclo[43.2.2.220,23.230,33.235,38.16,10.111,15.02,7.014,19]heptapentaconta-1(47),2,4,6(57),7,9,11,13,15(56),16,18,20(55),21,23(54),30,32,35,37,45,48,50,52-docosaene;iron(2+);bis(propan-2-one);bis(2-pyridin-2-ylpyridine);dihexafluorophosphate.
What is the SMILES notation for 34,34-dimethyl-24,29,39,44-tetraoxa-9,12-diazanonacyclo[43.2.2.220,23.230,33.235,38.16,10.111,15.02,7.014,19]heptapentaconta-1(47),2,4,6(57),7,9,11,13,15(56),16,18,20(55),21,23(54),30,32,35,37,45,48,50,52-docosaene;iron(2+);bis(propan-2-one);bis(2-pyridin-2-ylpyridine);dihexafluorophosphate?
The canonical SMILES for 34,34-dimethyl-24,29,39,44-tetraoxa-9,12-diazanonacyclo[43.2.2.220,23.230,33.235,38.16,10.111,15.02,7.014,19]heptapentaconta-1(47),2,4,6(57),7,9,11,13,15(56),16,18,20(55),21,23(54),30,32,35,37,45,48,50,52-docosaene;iron(2+);bis(propan-2-one);bis(2-pyridin-2-ylpyridine);dihexafluorophosphate is CC(C)=O.CC(C)=O.CC1(C)c2ccc(cc2)OCCCCOc2ccc(cc2)-c2cccc3cc(ncc23)-c2cc3cccc(c3cn2)-c2ccc(cc2)OCCCCOc2ccc1cc2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Fe+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of 34,34-dimethyl-24,29,39,44-tetraoxa-9,12-diazanonacyclo[43.2.2.220,23.230,33.235,38.16,10.111,15.02,7.014,19]heptapentaconta-1(47),2,4,6(57),7,9,11,13,15(56),16,18,20(55),21,23(54),30,32,35,37,45,48,50,52-docosaene;iron(2+);bis(propan-2-one);bis(2-pyridin-2-ylpyridine);dihexafluorophosphate?
The InChIKey is CKSQLIIOVGEFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48N2O4.2C10H8N2.2C3H6O.2F6P.Fe/c1-53(2)41-17-25-45(26-18-41)58-31-5-3-29-56-43-21-13-37(14-22-43)47-11-7-9-39-33-51(54-35-49(39)47)52-34-40-10-8-12-48(50(40)36-55-52)38-15-23-44(24-16-38)57-30-4-6-32-59-46-27-19-42(53)20-28-46;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-3(2)4;2*1-7(2,3,4,5)6;/h7-28,33-36H,3-6,29-32H2,1-2H3;2*1-8H;2*1-2H3;;;/q;;;;;2*-1;+2.
What are the key properties of 34,34-dimethyl-24,29,39,44-tetraoxa-9,12-diazanonacyclo[43.2.2.220,23.230,33.235,38.16,10.111,15.02,7.014,19]heptapentaconta-1(47),2,4,6(57),7,9,11,13,15(56),16,18,20(55),21,23(54),30,32,35,37,45,48,50,52-docosaene;iron(2+);bis(propan-2-one);bis(2-pyridin-2-ylpyridine);dihexafluorophosphate?
34,34-dimethyl-24,29,39,44-tetraoxa-9,12-diazanonacyclo[43.2.2.220,23.230,33.235,38.16,10.111,15.02,7.014,19]heptapentaconta-1(47),2,4,6(57),7,9,11,13,15(56),16,18,20(55),21,23(54),30,32,35,37,45,48,50,52-docosaene;iron(2+);bis(propan-2-one);bis(2-pyridin-2-ylpyridine);dihexafluorophosphate has a molecular weight of 1551.28 g/mol, XLogP of 25.14, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 34,34-dimethyl-24,29,39,44-tetraoxa-9,12-diazanonacyclo[43.2.2.220,23.230,33.235,38.16,10.111,15.02,7.014,19]heptapentaconta-1(47),2,4,6(57),7,9,11,13,15(56),16,18,20(55),21,23(54),30,32,35,37,45,48,50,52-docosaene;iron(2+);bis(propan-2-one);bis(2-pyridin-2-ylpyridine);dihexafluorophosphate is sourced from PubChem (CID 139115383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).