iron(2+);bis(2-pyridin-3-yl-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate

C38H22FeN12S2 — CID 139147949

IUPACiron(2+);bis(2-pyridin-3-yl-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate
SMILES[Fe+2].[N-]=C=S.[N-]=C=S.c1cncc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1.c1cncc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1
InChIInChI=1S/2C18H11N5.2CNS.Fe/c2*1-4-11(10-19-7-1)18-22-16-12-5-2-8-20-14(12)15-13(17(16)23-18)6-3-9-21-15;2*2-1-3;/h2*1-10H,(H,22,23);;;/q;;2*-1;+2
InChIKeyIUXICHFMUJAARH-UHFFFAOYSA-N
MW766.66 g/mol
LogP8.76
Rot. Bonds2

About iron(2+);bis(2-pyridin-3-yl-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate

iron(2+);bis(2-pyridin-3-yl-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate (PubChem CID 139147949) has the molecular formula C38H22FeN12S2 and a molecular weight of 766.66 g/mol. Its IUPAC name is iron(2+);bis(2-pyridin-3-yl-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate.

Molecular Properties

Compound Nameiron(2+);bis(2-pyridin-3-yl-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate
PubChem CID139147949
Molecular FormulaC38H22FeN12S2
Molecular Weight766.66 g/mol
Exact Mass766.09
IUPAC Nameiron(2+);bis(2-pyridin-3-yl-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate
SMILES[Fe+2].[N-]=C=S.[N-]=C=S.c1cncc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1.c1cncc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1
InChIInChI=1S/2C18H11N5.2CNS.Fe/c2*1-4-11(10-19-7-1)18-22-16-12-5-2-8-20-14(12)15-13(17(16)23-18)6-3-9-21-15;2*2-1-3;/h2*1-10H,(H,22,23);;;/q;;2*-1;+2
InChIKeyIUXICHFMUJAARH-UHFFFAOYSA-N
XLogP8.76
TPSA179.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.66
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Apto-253
CID 11960271
APTO-253 HCl
CID 133065448
2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]ethynyl-trimethylsilane
CID 53364010
2-Phenylimidazo(4,5-f)(1,10)phenanthroline
CID 12058770
2-(4-Fluoro-phenyl)-1h-imidazo[4,5-f][1,10]phenanthroline
CID 46866548
2-(4-Methylphenyl)imidazo(4,5-f)1,10-phenanthroline
CID 50916710
2-[4-(Trifluoromethyl)phenyl]-1,3,7,8-tetraaza-1H-cyclopenta[l]phenanthrene
CID 51352245
N-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]quinolin-4-amine
CID 118710879
N-[2-(4-ethylphenyl)-3H-benzimidazol-5-yl]quinolin-4-amine
CID 118710882
1-(3H-benzimidazol-5-yl)-8-(4-methylphenyl)imidazo[4,5-c][1,7]naphthyridine
CID 134156318
2-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-f][1,10]phenanthroline
CID 137634469
3-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-3-(4-methylphenyl)pyrazol-1-yl]-N,N-dimethylpropan-1-amine
CID 137635825

Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(2-pyridin-3-yl-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate?
The IUPAC name of iron(2+);bis(2-pyridin-3-yl-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate (CID 139147949) is iron(2+);bis(2-pyridin-3-yl-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate.
What is the SMILES notation for iron(2+);bis(2-pyridin-3-yl-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate?
The canonical SMILES for iron(2+);bis(2-pyridin-3-yl-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate is [Fe+2].[N-]=C=S.[N-]=C=S.c1cncc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1.c1cncc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1.
What is the InChIKey of iron(2+);bis(2-pyridin-3-yl-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate?
The InChIKey is IUXICHFMUJAARH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H11N5.2CNS.Fe/c2*1-4-11(10-19-7-1)18-22-16-12-5-2-8-20-14(12)15-13(17(16)23-18)6-3-9-21-15;2*2-1-3;/h2*1-10H,(H,22,23);;;/q;;2*-1;+2.
What are the key properties of iron(2+);bis(2-pyridin-3-yl-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate?
iron(2+);bis(2-pyridin-3-yl-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate has a molecular weight of 766.66 g/mol, XLogP of 8.76, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(2-pyridin-3-yl-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate is sourced from PubChem (CID 139147949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).