3-tert-butyl-5-[(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazene;iron(2+)

C44H50FeN20 — CID 59702928

IUPAC3-tert-butyl-5-[(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazene;iron(2+)
SMILESCc1nn2nc(C(C)(C)C)c(/N=N/c3c(C#N)c(C(C)(C)C)nn3-c3ccccn3)c2[n-]1.[C-]#[N+]c1c(C(C)(C)C)nn(-c2ccccn2)c1/N=N/c1c(C(C)(C)C)nn2nc(C)[n-]c12.[Fe+2]
InChIInChI=1S/2C22H25N10.Fe/c1-13-25-19-16(18(22(5,6)7)30-32(19)28-13)26-27-20-15(23-8)17(21(2,3)4)29-31(20)14-11-9-10-12-24-14;1-13-25-20-16(18(22(5,6)7)30-32(20)28-13)26-27-19-14(12-23)17(21(2,3)4)29-31(19)15-10-8-9-11-24-15;/h9-12H,1-7H3;8-11H,1-7H3;/q2*-1;+2/b2*27-26+;
InChIKeyYIFRIXDHGTYXED-QHPFWTHUSA-N
MW914.87 g/mol
LogP9.59
Rot. Bonds6

About 3-tert-butyl-5-[(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazene;iron(2+)

3-tert-butyl-5-[(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazene;iron(2+) (PubChem CID 59702928) has the molecular formula C44H50FeN20 and a molecular weight of 914.87 g/mol. Its IUPAC name is 3-tert-butyl-5-[(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazene;iron(2+).

Molecular Properties

Compound Name3-tert-butyl-5-[(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazene;iron(2+)
PubChem CID59702928
Molecular FormulaC44H50FeN20
Molecular Weight914.87 g/mol
Exact Mass914.39
IUPAC Name3-tert-butyl-5-[(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazene;iron(2+)
SMILESCc1nn2nc(C(C)(C)C)c(/N=N/c3c(C#N)c(C(C)(C)C)nn3-c3ccccn3)c2[n-]1.[C-]#[N+]c1c(C(C)(C)C)nn(-c2ccccn2)c1/N=N/c1c(C(C)(C)C)nn2nc(C)[n-]c12.[Fe+2]
InChIInChI=1S/2C22H25N10.Fe/c1-13-25-19-16(18(22(5,6)7)30-32(19)28-13)26-27-20-15(23-8)17(21(2,3)4)29-31(20)14-11-9-10-12-24-14;1-13-25-20-16(18(22(5,6)7)30-32(20)28-13)26-27-19-14(12-23)17(21(2,3)4)29-31(19)15-10-8-9-11-24-15;/h9-12H,1-7H3;8-11H,1-7H3;/q2*-1;+2/b2*27-26+;
InChIKeyYIFRIXDHGTYXED-QHPFWTHUSA-N
XLogP9.59
TPSA227.59 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.87
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-tert-butyl-5-[(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazene;iron(2+) with MolForge

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Launch Full Analysis

Related Compounds

5-[1-[2-[[7-[6-Cyano-3-[1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrazol-4-yl]pyridin-2-yl]imidazo[1,2-a]pyridin-3-yl]methyl]-2-methylbutyl]pyrazol-4-yl]-6-imidazo[1,2-a]pyridin-7-ylpyridine-2-carbonitrile
CID 137390422
6-[3-[2-Cyano-3-[4-(6-cyano-2-imidazo[1,2-a]pyridin-7-yl-3-pyridinyl)pyrazol-1-yl]-2-methylpropyl]-2-methylimidazo[1,2-a]pyridin-7-yl]-5-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]pyridine-2-carbonitrile
CID 137391877
6-[3-[2-Cyano-1-[4-(6-cyano-2-imidazo[1,2-a]pyridin-7-yl-3-pyridinyl)pyrazol-1-yl]propan-2-yl]-2-methylimidazo[1,2-a]pyridin-7-yl]-5-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]pyridine-2-carbonitrile
CID 142510549
5-tert-butyl-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine;2-tert-butyl-5-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]-4H-pyrimidin-4-ide;bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+)
CID 153425421
2-tert-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide;bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine
CID 153425424
bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide
CID 153425440
bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide
CID 153425449
bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]-4H-pyrimidin-4-ide
CID 153425456
5-tert-butyl-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]pyrimidine;2-tert-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide;bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+)
CID 153425460
11'-Tert-butyl-4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4',10-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene]
CID 157055443
3-[6-[2-[1-(3-tert-butylbenzene-6-id-1-yl)pyrazol-3-yl]propan-2-yl]-2-pyridinyl]-2,6-dimethyl-4H-pyridin-4-ide;2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-4-[2-[1-(2,6-difluoro-4H-pyridin-4-id-3-yl)pyrazol-3-yl]propan-2-yl]pyrimidine;3-[3-[2-[6-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]pyrazol-1-yl]-N,N-dimethylbenzene-4-id-1-amine;2-fluoro-3-[6-[2-[1-(2-fluoro-4H-pyridin-4-id-3-yl)pyrazol-3-yl]propan-2-yl]-2-pyridinyl]-4H-pyridin-4-ide;2-fluoro-3-[3-[2-[6-(2-fluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]-1,2,4-triazol-1-yl]-4H-pyridin-4-ide;2-fluoro-3-[6-[2-[1-[3-(trifluoromethyl)benzene-6-id-1-yl]pyrazol-3-yl]propan-2-yl]-2-pyridinyl]-4H-pyridin-4-ide;hexakis(platinum(2+))
CID 157103369
Tris(4-tert-butyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);3-methyl-5-(1-methylimidazol-2-yl)pyrazol-1-ide;3-methyl-5-(1-phenylimidazol-2-yl)pyrazol-1-ide;3-methyl-5-(1-propan-2-ylimidazol-2-yl)pyrazol-1-ide;tris(platinum(2+))
CID 157146122

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazene;iron(2+)?
The IUPAC name of 3-tert-butyl-5-[(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazene;iron(2+) (CID 59702928) is 3-tert-butyl-5-[(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazene;iron(2+).
What is the SMILES notation for 3-tert-butyl-5-[(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazene;iron(2+)?
The canonical SMILES for 3-tert-butyl-5-[(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazene;iron(2+) is Cc1nn2nc(C(C)(C)C)c(/N=N/c3c(C#N)c(C(C)(C)C)nn3-c3ccccn3)c2[n-]1.[C-]#[N+]c1c(C(C)(C)C)nn(-c2ccccn2)c1/N=N/c1c(C(C)(C)C)nn2nc(C)[n-]c12.[Fe+2].
What is the InChIKey of 3-tert-butyl-5-[(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazene;iron(2+)?
The InChIKey is YIFRIXDHGTYXED-QHPFWTHUSA-N. The full InChI is InChI=1S/2C22H25N10.Fe/c1-13-25-19-16(18(22(5,6)7)30-32(19)28-13)26-27-20-15(23-8)17(21(2,3)4)29-31(20)14-11-9-10-12-24-14;1-13-25-20-16(18(22(5,6)7)30-32(20)28-13)26-27-19-14(12-23)17(21(2,3)4)29-31(19)15-10-8-9-11-24-15;/h9-12H,1-7H3;8-11H,1-7H3;/q2*-1;+2/b2*27-26+;.
What are the key properties of 3-tert-butyl-5-[(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazene;iron(2+)?
3-tert-butyl-5-[(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazene;iron(2+) has a molecular weight of 914.87 g/mol, XLogP of 9.59, 6 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(7-tert-butyl-3-methyl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazene;iron(2+) is sourced from PubChem (CID 59702928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).