bis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);manganese(2+);phthalate

C46H28MnN8O6 — CID 139070438

IUPACbis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);manganese(2+);phthalate
SMILESO=C([O-])c1ccccc1C(=O)[O-].Oc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.Oc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.[Mn+2]
InChIInChI=1S/2C19H12N4O.C8H6O4.Mn/c2*24-12-7-5-11(6-8-12)19-22-17-13-3-1-9-20-15(13)16-14(18(17)23-19)4-2-10-21-16;9-7(10)5-3-1-2-4-6(5)8(11)12;/h2*1-10,24H,(H,22,23);1-4H,(H,9,10)(H,11,12);/q;;;+2/p-2
InChIKeyQQYQRKISYWGYPB-UHFFFAOYSA-L
MW843.72 g/mol
LogP6.47
Rot. Bonds4

About bis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);manganese(2+);phthalate

bis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);manganese(2+);phthalate (PubChem CID 139070438) has the molecular formula C46H28MnN8O6 and a molecular weight of 843.72 g/mol. Its IUPAC name is bis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);manganese(2+);phthalate.

Molecular Properties

Compound Namebis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);manganese(2+);phthalate
PubChem CID139070438
Molecular FormulaC46H28MnN8O6
Molecular Weight843.72 g/mol
Exact Mass843.15
IUPAC Namebis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);manganese(2+);phthalate
SMILESO=C([O-])c1ccccc1C(=O)[O-].Oc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.Oc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.[Mn+2]
InChIInChI=1S/2C19H12N4O.C8H6O4.Mn/c2*24-12-7-5-11(6-8-12)19-22-17-13-3-1-9-20-15(13)16-14(18(17)23-19)4-2-10-21-16;9-7(10)5-3-1-2-4-6(5)8(11)12;/h2*1-10,24H,(H,22,23);1-4H,(H,9,10)(H,11,12);/q;;;+2/p-2
InChIKeyQQYQRKISYWGYPB-UHFFFAOYSA-L
XLogP6.47
TPSA229.64 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.72
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]benzoic acid
CID 102197263
2-Hydroxy-5-(1h-imidazo[4,5-f][1,10]phenanthrolin-2-yl) benzoic acid
CID 136843960
bis(europium(3+));bis(2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);hexaacetate
CID 139205160
bis(2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);bis(terbium(3+));hexaacetate
CID 139205161
bis(dysprosium(3+));bis(2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);hexaacetate
CID 139205162
tetraoxidanium;dizinc;bis(5-carboxybenzene-1,3-dicarboxylate);bis(1H-imidazo[4,5-f][1,10]phenanthroline);dihydrate
CID 168302340
strontium bis(4-(1H-imidazo[4,5-f][1,10]phenanthroline-7,8-diium-2-yl)benzoate)
CID 168307387
Bis(mu-benzene-1,2-dicarboxylato)bis{aqua[2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline]cadmium(II)}
CID 168307931
Aqua(2-hydroxy-5-sulfonatobenzoato-kappaO^1^)bis(2-phenyl-1H-1,3,7,8-tetraazacyclopenta[l]phenanthrene-kappa^2^N^7^,N^8^)zinc(II)
CID 168309749
Bis(3-carboxy-5-nitrobenzoato)bis[2-(pyridin-4-yl)-1H-\ imidazo[4,5-f][1,10]phenanthroline]manganese(II)
CID 168309987
Bis(mu-5-carboxybenzene-1,3-dicarboxylato-kappa^2^O^1^:O^1'^)bis[diaqua(1H-imidazo[4,5-f][1,10]phenanthroline-kappa^2^N^7^,N^8^)nickel(II)] dihydrate
CID 168326370
bis(europium(3+));bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);hexabenzoate
CID 168342119

Frequently Asked Questions

What is the IUPAC name of bis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);manganese(2+);phthalate?
The IUPAC name of bis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);manganese(2+);phthalate (CID 139070438) is bis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);manganese(2+);phthalate.
What is the SMILES notation for bis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);manganese(2+);phthalate?
The canonical SMILES for bis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);manganese(2+);phthalate is O=C([O-])c1ccccc1C(=O)[O-].Oc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.Oc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.[Mn+2].
What is the InChIKey of bis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);manganese(2+);phthalate?
The InChIKey is QQYQRKISYWGYPB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H12N4O.C8H6O4.Mn/c2*24-12-7-5-11(6-8-12)19-22-17-13-3-1-9-20-15(13)16-14(18(17)23-19)4-2-10-21-16;9-7(10)5-3-1-2-4-6(5)8(11)12;/h2*1-10,24H,(H,22,23);1-4H,(H,9,10)(H,11,12);/q;;;+2/p-2.
What are the key properties of bis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);manganese(2+);phthalate?
bis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);manganese(2+);phthalate has a molecular weight of 843.72 g/mol, XLogP of 6.47, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol);manganese(2+);phthalate is sourced from PubChem (CID 139070438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).