iron;tris(1,10-phenanthrolin-5-amine)

C36H27FeN9 — CID 67973166

IUPACiron;tris(1,10-phenanthrolin-5-amine)
SMILESNc1cc2cccnc2c2ncccc12.Nc1cc2cccnc2c2ncccc12.Nc1cc2cccnc2c2ncccc12.[Fe]
InChIInChI=1S/3C12H9N3.Fe/c3*13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12;/h3*1-7H,13H2;
InChIKeyAOLPGYXKWDLMTJ-UHFFFAOYSA-N
MW641.52 g/mol
LogP7.09
Rot. Bonds

About iron;tris(1,10-phenanthrolin-5-amine)

iron;tris(1,10-phenanthrolin-5-amine) (PubChem CID 67973166) has the molecular formula C36H27FeN9 and a molecular weight of 641.52 g/mol. Its IUPAC name is iron;tris(1,10-phenanthrolin-5-amine).

Molecular Properties

Compound Nameiron;tris(1,10-phenanthrolin-5-amine)
PubChem CID67973166
Molecular FormulaC36H27FeN9
Molecular Weight641.52 g/mol
Exact Mass641.17
IUPAC Nameiron;tris(1,10-phenanthrolin-5-amine)
SMILESNc1cc2cccnc2c2ncccc12.Nc1cc2cccnc2c2ncccc12.Nc1cc2cccnc2c2ncccc12.[Fe]
InChIInChI=1S/3C12H9N3.Fe/c3*13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12;/h3*1-7H,13H2;
InChIKeyAOLPGYXKWDLMTJ-UHFFFAOYSA-N
XLogP7.09
TPSA155.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.52
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

benzo[h]quinoline-5,10-diamine
CID 121329472
benzo[g]quinolin-10-amine
CID 23616349
9-(9-methyl-1,10-phenanthrolin-4-yl)-1,10-phenanthrolin-5-amine
CID 163429526
5-ethynyl-1,10-phenanthroline
CID 10703368
naphtho[2,3-f][1,10]phenanthroline
CID 15381524
5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 121460993
5-[bis(1,10-phenanthrolin-5-yl)phosphoryl]-1,10-phenanthroline
CID 88535892
2-(1,10-phenanthrolin-5-yloxy)ethanamine
CID 59008923
6-methoxyquinolin-8-amine;hydrochloride
CID 51063263
5-phenylselanyl-1,10-phenanthroline
CID 138964900
4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),2,4,6(11),7,9,12(17),13,15,18,20,23,25(30),26,28,31(36),32,34,37-nonadecaene;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));tetrachloride
CID 71762373
6-bromobenzo[h]quinoline;4-bromonaphthalen-1-amine
CID 159717340

Frequently Asked Questions

What is the IUPAC name of iron;tris(1,10-phenanthrolin-5-amine)?
The IUPAC name of iron;tris(1,10-phenanthrolin-5-amine) (CID 67973166) is iron;tris(1,10-phenanthrolin-5-amine).
What is the SMILES notation for iron;tris(1,10-phenanthrolin-5-amine)?
The canonical SMILES for iron;tris(1,10-phenanthrolin-5-amine) is Nc1cc2cccnc2c2ncccc12.Nc1cc2cccnc2c2ncccc12.Nc1cc2cccnc2c2ncccc12.[Fe].
What is the InChIKey of iron;tris(1,10-phenanthrolin-5-amine)?
The InChIKey is AOLPGYXKWDLMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H9N3.Fe/c3*13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12;/h3*1-7H,13H2;.
What are the key properties of iron;tris(1,10-phenanthrolin-5-amine)?
iron;tris(1,10-phenanthrolin-5-amine) has a molecular weight of 641.52 g/mol, XLogP of 7.09, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iron;tris(1,10-phenanthrolin-5-amine) is sourced from PubChem (CID 67973166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).