bis(iron(2+));bis(5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide);hydrate

C96H74Fe2N8O9 — CID 139255730

IUPACbis(iron(2+));bis(5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide);hydrate
SMILESCOc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([n-]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([n-]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.O.[Fe+2].[Fe+2]
InChIInChI=1S/2C48H36N4O4.2Fe.H2O/c2*1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;;;/h2*5-28H,1-4H3;;;1H2/q2*-2;2*+2;/b2*45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;;;
InChIKeyNWDLVBCVKRJIAG-CTEYWONWSA-N
MW1595.38 g/mol
LogP20.40
Rot. Bonds16

About bis(iron(2+));bis(5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide);hydrate

bis(iron(2+));bis(5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide);hydrate (PubChem CID 139255730) has the molecular formula C96H74Fe2N8O9 and a molecular weight of 1595.38 g/mol. Its IUPAC name is bis(iron(2+));bis(5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide);hydrate.

Molecular Properties

Compound Namebis(iron(2+));bis(5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide);hydrate
PubChem CID139255730
Molecular FormulaC96H74Fe2N8O9
Molecular Weight1595.38 g/mol
Exact Mass1594.43
IUPAC Namebis(iron(2+));bis(5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide);hydrate
SMILESCOc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([n-]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([n-]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.O.[Fe+2].[Fe+2]
InChIInChI=1S/2C48H36N4O4.2Fe.H2O/c2*1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;;;/h2*5-28H,1-4H3;;;1H2/q2*-2;2*+2;/b2*45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;;;
InChIKeyNWDLVBCVKRJIAG-CTEYWONWSA-N
XLogP20.40
TPSA213.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001595.38
LogP ≤ 520.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato]cobalt(II)
CID 4009493
Cobalt tetra(p-methoxyphenyl)porphyrin
CID 6508738
CID 168329838
CID 168329838
4-(4-Methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-2,6-diphenylpyridine
CID 15064438
5,10,15,20-Tetrakis(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin
CID 417161
5,10,15,20-Tetrakis(4-methoxyphenyl)-21H,23H-porphine cobalt(II)
CID 2734992
Tetraanisylporphyrin
CID 19901228
Cupper(II) tetramethoxyphenylporphyrin
CID 59843994
5,10,15,20-Tetrakis(2-hexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91224675
5,10,15,20-Tetrakis(4-prop-2-enoxyphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91440385
[2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-phenylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
CID 59307456
[2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
CID 59307466

Frequently Asked Questions

What is the IUPAC name of bis(iron(2+));bis(5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide);hydrate?
The IUPAC name of bis(iron(2+));bis(5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide);hydrate (CID 139255730) is bis(iron(2+));bis(5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide);hydrate.
What is the SMILES notation for bis(iron(2+));bis(5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide);hydrate?
The canonical SMILES for bis(iron(2+));bis(5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide);hydrate is COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([n-]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([n-]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.O.[Fe+2].[Fe+2].
What is the InChIKey of bis(iron(2+));bis(5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide);hydrate?
The InChIKey is NWDLVBCVKRJIAG-CTEYWONWSA-N. The full InChI is InChI=1S/2C48H36N4O4.2Fe.H2O/c2*1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;;;/h2*5-28H,1-4H3;;;1H2/q2*-2;2*+2;/b2*45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;;;.
What are the key properties of bis(iron(2+));bis(5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide);hydrate?
bis(iron(2+));bis(5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide);hydrate has a molecular weight of 1595.38 g/mol, XLogP of 20.40, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iron(2+));bis(5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide);hydrate is sourced from PubChem (CID 139255730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).