bis(4-tert-butylpyridine);bis([2,6-di(propan-2-yl)phenyl]azanide);bis([2,6-di(propan-2-yl)phenyl]-[(Z)-5-[2,6-di(propan-2-yl)phenyl]imino-2,2,6,6-tetramethylhept-3-en-3-yl]azanide);hexane;bis(iron(2+))

C118H182Fe2N8 — CID 139130263

IUPACbis(4-tert-butylpyridine);bis([2,6-di(propan-2-yl)phenyl]azanide);bis([2,6-di(propan-2-yl)phenyl]-[(Z)-5-[2,6-di(propan-2-yl)phenyl]imino-2,2,6,6-tetramethylhept-3-en-3-yl]azanide);hexane;bis(iron(2+))
SMILESCC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1.CC(C)c1cccc(C(C)C)c1/N=C(/C=C(\[N-]c1c(C(C)C)cccc1C(C)C)C(C)(C)C)C(C)(C)C.CC(C)c1cccc(C(C)C)c1/N=C(/C=C(\[N-]c1c(C(C)C)cccc1C(C)C)C(C)(C)C)C(C)(C)C.CC(C)c1cccc(C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1[NH-].CCCCCC.[Fe+2].[Fe+2]
InChIInChI=1S/2C35H53N2.2C12H18N.2C9H13N.C6H14.2Fe/c2*1-22(2)26-17-15-18-27(23(3)4)32(26)36-30(34(9,10)11)21-31(35(12,13)14)37-33-28(24(5)6)19-16-20-29(33)25(7)8;2*1-8(2)10-6-5-7-11(9(3)4)12(10)13;2*1-9(2,3)8-4-6-10-7-5-8;1-3-5-6-4-2;;/h2*15-25H,1-14H3;2*5-9,13H,1-4H3;2*4-7H,1-3H3;3-6H2,1-2H3;;/q4*-1;;;;2*+2/b2*30-21-,37-31-;;;;;;;
InChIKeyVOVMGROXZIGHJR-WNJRWYSTSA-N
MW1824.50 g/mol
LogP40.44
Rot. Bonds23

About bis(4-tert-butylpyridine);bis([2,6-di(propan-2-yl)phenyl]azanide);bis([2,6-di(propan-2-yl)phenyl]-[(Z)-5-[2,6-di(propan-2-yl)phenyl]imino-2,2,6,6-tetramethylhept-3-en-3-yl]azanide);hexane;bis(iron(2+))

bis(4-tert-butylpyridine);bis([2,6-di(propan-2-yl)phenyl]azanide);bis([2,6-di(propan-2-yl)phenyl]-[(Z)-5-[2,6-di(propan-2-yl)phenyl]imino-2,2,6,6-tetramethylhept-3-en-3-yl]azanide);hexane;bis(iron(2+)) (PubChem CID 139130263) has the molecular formula C118H182Fe2N8 and a molecular weight of 1824.50 g/mol. Its IUPAC name is bis(4-tert-butylpyridine);bis([2,6-di(propan-2-yl)phenyl]azanide);bis([2,6-di(propan-2-yl)phenyl]-[(Z)-5-[2,6-di(propan-2-yl)phenyl]imino-2,2,6,6-tetramethylhept-3-en-3-yl]azanide);hexane;bis(iron(2+)).

Molecular Properties

Compound Namebis(4-tert-butylpyridine);bis([2,6-di(propan-2-yl)phenyl]azanide);bis([2,6-di(propan-2-yl)phenyl]-[(Z)-5-[2,6-di(propan-2-yl)phenyl]imino-2,2,6,6-tetramethylhept-3-en-3-yl]azanide);hexane;bis(iron(2+))
PubChem CID139130263
Molecular FormulaC118H182Fe2N8
Molecular Weight1824.50 g/mol
Exact Mass1823.32
IUPAC Namebis(4-tert-butylpyridine);bis([2,6-di(propan-2-yl)phenyl]azanide);bis([2,6-di(propan-2-yl)phenyl]-[(Z)-5-[2,6-di(propan-2-yl)phenyl]imino-2,2,6,6-tetramethylhept-3-en-3-yl]azanide);hexane;bis(iron(2+))
SMILESCC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1.CC(C)c1cccc(C(C)C)c1/N=C(/C=C(\[N-]c1c(C(C)C)cccc1C(C)C)C(C)(C)C)C(C)(C)C.CC(C)c1cccc(C(C)C)c1/N=C(/C=C(\[N-]c1c(C(C)C)cccc1C(C)C)C(C)(C)C)C(C)(C)C.CC(C)c1cccc(C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1[NH-].CCCCCC.[Fe+2].[Fe+2]
InChIInChI=1S/2C35H53N2.2C12H18N.2C9H13N.C6H14.2Fe/c2*1-22(2)26-17-15-18-27(23(3)4)32(26)36-30(34(9,10)11)21-31(35(12,13)14)37-33-28(24(5)6)19-16-20-29(33)25(7)8;2*1-8(2)10-6-5-7-11(9(3)4)12(10)13;2*1-9(2,3)8-4-6-10-7-5-8;1-3-5-6-4-2;;/h2*15-25H,1-14H3;2*5-9,13H,1-4H3;2*4-7H,1-3H3;3-6H2,1-2H3;;/q4*-1;;;;2*+2/b2*30-21-,37-31-;;;;;;;
InChIKeyVOVMGROXZIGHJR-WNJRWYSTSA-N
XLogP40.44
TPSA126.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001824.50
LogP ≤ 540.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylpyridine);bis([2,6-di(propan-2-yl)phenyl]azanide);bis([2,6-di(propan-2-yl)phenyl]-[(Z)-5-[2,6-di(propan-2-yl)phenyl]imino-2,2,6,6-tetramethylhept-3-en-3-yl]azanide);hexane;bis(iron(2+))?
The IUPAC name of bis(4-tert-butylpyridine);bis([2,6-di(propan-2-yl)phenyl]azanide);bis([2,6-di(propan-2-yl)phenyl]-[(Z)-5-[2,6-di(propan-2-yl)phenyl]imino-2,2,6,6-tetramethylhept-3-en-3-yl]azanide);hexane;bis(iron(2+)) (CID 139130263) is bis(4-tert-butylpyridine);bis([2,6-di(propan-2-yl)phenyl]azanide);bis([2,6-di(propan-2-yl)phenyl]-[(Z)-5-[2,6-di(propan-2-yl)phenyl]imino-2,2,6,6-tetramethylhept-3-en-3-yl]azanide);hexane;bis(iron(2+)).
What is the SMILES notation for bis(4-tert-butylpyridine);bis([2,6-di(propan-2-yl)phenyl]azanide);bis([2,6-di(propan-2-yl)phenyl]-[(Z)-5-[2,6-di(propan-2-yl)phenyl]imino-2,2,6,6-tetramethylhept-3-en-3-yl]azanide);hexane;bis(iron(2+))?
The canonical SMILES for bis(4-tert-butylpyridine);bis([2,6-di(propan-2-yl)phenyl]azanide);bis([2,6-di(propan-2-yl)phenyl]-[(Z)-5-[2,6-di(propan-2-yl)phenyl]imino-2,2,6,6-tetramethylhept-3-en-3-yl]azanide);hexane;bis(iron(2+)) is CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1.CC(C)c1cccc(C(C)C)c1/N=C(/C=C(\[N-]c1c(C(C)C)cccc1C(C)C)C(C)(C)C)C(C)(C)C.CC(C)c1cccc(C(C)C)c1/N=C(/C=C(\[N-]c1c(C(C)C)cccc1C(C)C)C(C)(C)C)C(C)(C)C.CC(C)c1cccc(C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1[NH-].CCCCCC.[Fe+2].[Fe+2].
What is the InChIKey of bis(4-tert-butylpyridine);bis([2,6-di(propan-2-yl)phenyl]azanide);bis([2,6-di(propan-2-yl)phenyl]-[(Z)-5-[2,6-di(propan-2-yl)phenyl]imino-2,2,6,6-tetramethylhept-3-en-3-yl]azanide);hexane;bis(iron(2+))?
The InChIKey is VOVMGROXZIGHJR-WNJRWYSTSA-N. The full InChI is InChI=1S/2C35H53N2.2C12H18N.2C9H13N.C6H14.2Fe/c2*1-22(2)26-17-15-18-27(23(3)4)32(26)36-30(34(9,10)11)21-31(35(12,13)14)37-33-28(24(5)6)19-16-20-29(33)25(7)8;2*1-8(2)10-6-5-7-11(9(3)4)12(10)13;2*1-9(2,3)8-4-6-10-7-5-8;1-3-5-6-4-2;;/h2*15-25H,1-14H3;2*5-9,13H,1-4H3;2*4-7H,1-3H3;3-6H2,1-2H3;;/q4*-1;;;;2*+2/b2*30-21-,37-31-;;;;;;;.
What are the key properties of bis(4-tert-butylpyridine);bis([2,6-di(propan-2-yl)phenyl]azanide);bis([2,6-di(propan-2-yl)phenyl]-[(Z)-5-[2,6-di(propan-2-yl)phenyl]imino-2,2,6,6-tetramethylhept-3-en-3-yl]azanide);hexane;bis(iron(2+))?
bis(4-tert-butylpyridine);bis([2,6-di(propan-2-yl)phenyl]azanide);bis([2,6-di(propan-2-yl)phenyl]-[(Z)-5-[2,6-di(propan-2-yl)phenyl]imino-2,2,6,6-tetramethylhept-3-en-3-yl]azanide);hexane;bis(iron(2+)) has a molecular weight of 1824.50 g/mol, XLogP of 40.44, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylpyridine);bis([2,6-di(propan-2-yl)phenyl]azanide);bis([2,6-di(propan-2-yl)phenyl]-[(Z)-5-[2,6-di(propan-2-yl)phenyl]imino-2,2,6,6-tetramethylhept-3-en-3-yl]azanide);hexane;bis(iron(2+)) is sourced from PubChem (CID 139130263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).