iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin;hydrochloride

C48H37ClFeN4O4 — CID 90198679

IUPACiron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin;hydrochloride
SMILESCOc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(OC)cc3)=C3/C=CC(=N3)/C(c3ccc(OC)cc3)=C3/C=CC(=N3)/C(c3ccc(OC)cc3)=C3/C=CC2=N3)cc1.Cl.[Fe]
InChIInChI=1S/C48H36N4O4.ClH.Fe/c1-53-33-13-5-29(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;;/h5-28H,1-4H3;1H;/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;;
InChIKeyKKSIIJHPJMQDAZ-HTMHXADGSA-N
MW825.15 g/mol
LogP10.14
Rot. Bonds8

About iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin;hydrochloride

iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin;hydrochloride (PubChem CID 90198679) has the molecular formula C48H37ClFeN4O4 and a molecular weight of 825.15 g/mol. Its IUPAC name is iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin;hydrochloride.

Molecular Properties

Compound Nameiron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin;hydrochloride
PubChem CID90198679
Molecular FormulaC48H37ClFeN4O4
Molecular Weight825.15 g/mol
Exact Mass824.19
IUPAC Nameiron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin;hydrochloride
SMILESCOc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(OC)cc3)=C3/C=CC(=N3)/C(c3ccc(OC)cc3)=C3/C=CC(=N3)/C(c3ccc(OC)cc3)=C3/C=CC2=N3)cc1.Cl.[Fe]
InChIInChI=1S/C48H36N4O4.ClH.Fe/c1-53-33-13-5-29(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;;/h5-28H,1-4H3;1H;/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;;
InChIKeyKKSIIJHPJMQDAZ-HTMHXADGSA-N
XLogP10.14
TPSA86.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.15
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,7,12-tris(4-methoxyphenyl)-17-(4-methylphenyl)-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene
CID 158082360
N-[4-[10,15,20-tris(3,5-dimethoxyphenyl)porphyrin-5-yl]phenyl]acetamide
CID 70040407
(2Z,6Z,11Z,17Z)-2,7,12-tris(4-methoxyphenyl)-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene
CID 177441942
palladium(2+);2,7,12,17-tetrakis(4-methoxyphenyl)-4-oxa-22,23,24-triaza-21-azanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16(22),17,19-undecaen-5-olate
CID 62705347
trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]porphyrin-5-yl]phenyl]azanium
CID 70813775
oxovanadium(2+);(4Z,9Z,15Z)-5,10,15,20-tetrakis(4-methoxyphenyl)-1,20-dihydroporphyrin-21,23-diide
CID 139253410
6-methoxy-14,19,24-tris(4-methoxyphenyl)-12,29,30-triaza-28-azoniaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1(28),2,4,6,8,10,13(31),14,16,18(30),19,21,23(29),24,26-pentadecaene
CID 10260194
(4Z,9Z,15Z)-5,10,15,20-tetrakis(4-methoxyphenyl)-1,20,21,23-tetrahydroporphyrin
CID 139253411
trimethyl-[3-[4-[10-(4-tridecoxyphenyl)-15,20-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium trichloride
CID 173013130
2,9-bis(4-methoxyphenyl)-10a,10b-dihydro-1,10-phenanthroline
CID 138967861
2,4,6-tris[4-(4-methoxyphenyl)phenyl]-1,3,5-triazine
CID 20652062
1,4-dimethoxybenzene;molecular nitrogen;hydrochloride
CID 173452430

Frequently Asked Questions

What is the IUPAC name of iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin;hydrochloride?
The IUPAC name of iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin;hydrochloride (CID 90198679) is iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin;hydrochloride.
What is the SMILES notation for iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin;hydrochloride?
The canonical SMILES for iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin;hydrochloride is COc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(OC)cc3)=C3/C=CC(=N3)/C(c3ccc(OC)cc3)=C3/C=CC(=N3)/C(c3ccc(OC)cc3)=C3/C=CC2=N3)cc1.Cl.[Fe].
What is the InChIKey of iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin;hydrochloride?
The InChIKey is KKSIIJHPJMQDAZ-HTMHXADGSA-N. The full InChI is InChI=1S/C48H36N4O4.ClH.Fe/c1-53-33-13-5-29(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;;/h5-28H,1-4H3;1H;/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;;.
What are the key properties of iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin;hydrochloride?
iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin;hydrochloride has a molecular weight of 825.15 g/mol, XLogP of 10.14, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin;hydrochloride is sourced from PubChem (CID 90198679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).