bis(N,N-dimethylformamide);iron(2+);N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine;diisothiocyanate

C28H30FeN10O2S2 — CID 139089158

IUPACbis(N,N-dimethylformamide);iron(2+);N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine;diisothiocyanate
SMILESCN(C)C=O.CN(C)C=O.[Fe+2].[N-]=C=S.[N-]=C=S.c1ccc(Nc2cccc(-c3cccc(Nc4ccccn4)n3)n2)nc1
InChIInChI=1S/C20H16N6.2C3H7NO.2CNS.Fe/c1-3-13-21-17(9-1)25-19-11-5-7-15(23-19)16-8-6-12-20(24-16)26-18-10-2-4-14-22-18;2*1-4(2)3-5;2*2-1-3;/h1-14H,(H,21,23,25)(H,22,24,26);2*3H,1-2H3;;;/q;;;2*-1;+2
InChIKeyBBHPYLQWIJTYLP-UHFFFAOYSA-N
MW658.60 g/mol
LogP5.14
Rot. Bonds7

About bis(N,N-dimethylformamide);iron(2+);N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine;diisothiocyanate

bis(N,N-dimethylformamide);iron(2+);N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine;diisothiocyanate (PubChem CID 139089158) has the molecular formula C28H30FeN10O2S2 and a molecular weight of 658.60 g/mol. Its IUPAC name is bis(N,N-dimethylformamide);iron(2+);N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine;diisothiocyanate.

Molecular Properties

Compound Namebis(N,N-dimethylformamide);iron(2+);N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine;diisothiocyanate
PubChem CID139089158
Molecular FormulaC28H30FeN10O2S2
Molecular Weight658.60 g/mol
Exact Mass658.13
IUPAC Namebis(N,N-dimethylformamide);iron(2+);N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine;diisothiocyanate
SMILESCN(C)C=O.CN(C)C=O.[Fe+2].[N-]=C=S.[N-]=C=S.c1ccc(Nc2cccc(-c3cccc(Nc4ccccn4)n3)n2)nc1
InChIInChI=1S/C20H16N6.2C3H7NO.2CNS.Fe/c1-3-13-21-17(9-1)25-19-11-5-7-15(23-19)16-8-6-12-20(24-16)26-18-10-2-4-14-22-18;2*1-4(2)3-5;2*2-1-3;/h1-14H,(H,21,23,25)(H,22,24,26);2*3H,1-2H3;;;/q;;;2*-1;+2
InChIKeyBBHPYLQWIJTYLP-UHFFFAOYSA-N
XLogP5.14
TPSA160.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.60
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis(N,N-dimethylformamide);iron(2+);N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine;diisothiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,6-dipyridin-2-ylpyridin-2-amine
CID 69235188
N-pyridin-2-ylpyridin-2-amine;hydrochloride
CID 517616
copper;bis(bis(pyridin-2-ylamino)phosphinate);bis(N,N-dimethylformamide)
CID 139147160
N-(5-fluoro-2-pyridinyl)-6-pyridin-2-ylpyridin-2-amine
CID 69234797
6-propan-2-yl-N-pyridin-2-ylpyridin-2-amine
CID 70974280
2,6-dipyridin-2-ylpyridine;N-pyridin-2-ylpyridin-2-amine;ruthenium(2+);nitrite;perchlorate
CID 139130055
6-[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]-N-pyridin-2-ylpyridin-2-amine
CID 90126676
6-dibenzothiophen-4-yl-N-pyridin-2-ylpyridin-2-amine
CID 102496572
silver;tetrakis(N-pyridin-2-ylpyridin-2-amine);nitrate
CID 139086290
zinc;N,N-dimethyl-2-(pyridin-2-ylmethylideneamino)ethanamine;diisothiocyanate
CID 139068771
6-pyridin-2-yl-N-(3-pyridin-2-ylphenyl)pyridin-2-amine
CID 161281145
1-N,4-N-dipyridin-2-ylbenzene-1,4-diamine
CID 139175237

Frequently Asked Questions

What is the IUPAC name of bis(N,N-dimethylformamide);iron(2+);N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine;diisothiocyanate?
The IUPAC name of bis(N,N-dimethylformamide);iron(2+);N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine;diisothiocyanate (CID 139089158) is bis(N,N-dimethylformamide);iron(2+);N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine;diisothiocyanate.
What is the SMILES notation for bis(N,N-dimethylformamide);iron(2+);N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine;diisothiocyanate?
The canonical SMILES for bis(N,N-dimethylformamide);iron(2+);N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine;diisothiocyanate is CN(C)C=O.CN(C)C=O.[Fe+2].[N-]=C=S.[N-]=C=S.c1ccc(Nc2cccc(-c3cccc(Nc4ccccn4)n3)n2)nc1.
What is the InChIKey of bis(N,N-dimethylformamide);iron(2+);N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine;diisothiocyanate?
The InChIKey is BBHPYLQWIJTYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6.2C3H7NO.2CNS.Fe/c1-3-13-21-17(9-1)25-19-11-5-7-15(23-19)16-8-6-12-20(24-16)26-18-10-2-4-14-22-18;2*1-4(2)3-5;2*2-1-3;/h1-14H,(H,21,23,25)(H,22,24,26);2*3H,1-2H3;;;/q;;;2*-1;+2.
What are the key properties of bis(N,N-dimethylformamide);iron(2+);N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine;diisothiocyanate?
bis(N,N-dimethylformamide);iron(2+);N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine;diisothiocyanate has a molecular weight of 658.60 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dimethylformamide);iron(2+);N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine;diisothiocyanate is sourced from PubChem (CID 139089158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).