hydrogen peroxide;oxomolybdenum;5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide

C56H54MoN4O3-2 — CID 11468703

IUPAChydrogen peroxide;oxomolybdenum;5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide
SMILESCc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.O=[Mo].OO
InChIInChI=1S/C56H52N4.Mo.H2O2.O/c1-29-21-33(5)49(34(6)22-29)53-41-13-15-43(57-41)54(50-35(7)23-30(2)24-36(50)8)45-17-19-47(59-45)56(52-39(11)27-32(4)28-40(52)12)48-20-18-46(60-48)55(44-16-14-42(53)58-44)51-37(9)25-31(3)26-38(51)10;;1-2;/h13-28H,1-12H3;;1-2H;/q-2;;;/b53-41+,53-42+,54-43+,54-45+,55-44+,55-46+,56-47+,56-48+;;;
InChIKeyFJOMESLVILQFIA-NJEFQPFRSA-N
MW927.01 g/mol
LogP14.18
Rot. Bonds4

About hydrogen peroxide;oxomolybdenum;5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide

hydrogen peroxide;oxomolybdenum;5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide (PubChem CID 11468703) has the molecular formula C56H54MoN4O3-2 and a molecular weight of 927.01 g/mol. Its IUPAC name is hydrogen peroxide;oxomolybdenum;5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide.

Molecular Properties

Compound Namehydrogen peroxide;oxomolybdenum;5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide
PubChem CID11468703
Molecular FormulaC56H54MoN4O3-2
Molecular Weight927.01 g/mol
Exact Mass928.33
IUPAC Namehydrogen peroxide;oxomolybdenum;5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide
SMILESCc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.O=[Mo].OO
InChIInChI=1S/C56H52N4.Mo.H2O2.O/c1-29-21-33(5)49(34(6)22-29)53-41-13-15-43(57-41)54(50-35(7)23-30(2)24-36(50)8)45-17-19-47(59-45)56(52-39(11)27-32(4)28-40(52)12)48-20-18-46(60-48)55(44-16-14-42(53)58-44)51-37(9)25-31(3)26-38(51)10;;1-2;/h13-28H,1-12H3;;1-2H;/q-2;;;/b53-41+,53-42+,54-43+,54-45+,55-44+,55-46+,56-47+,56-48+;;;
InChIKeyFJOMESLVILQFIA-NJEFQPFRSA-N
XLogP14.18
TPSA111.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.01
LogP ≤ 514.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydrogen peroxide;oxomolybdenum;5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide?
The IUPAC name of hydrogen peroxide;oxomolybdenum;5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide (CID 11468703) is hydrogen peroxide;oxomolybdenum;5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide.
What is the SMILES notation for hydrogen peroxide;oxomolybdenum;5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide?
The canonical SMILES for hydrogen peroxide;oxomolybdenum;5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide is Cc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.O=[Mo].OO.
What is the InChIKey of hydrogen peroxide;oxomolybdenum;5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide?
The InChIKey is FJOMESLVILQFIA-NJEFQPFRSA-N. The full InChI is InChI=1S/C56H52N4.Mo.H2O2.O/c1-29-21-33(5)49(34(6)22-29)53-41-13-15-43(57-41)54(50-35(7)23-30(2)24-36(50)8)45-17-19-47(59-45)56(52-39(11)27-32(4)28-40(52)12)48-20-18-46(60-48)55(44-16-14-42(53)58-44)51-37(9)25-31(3)26-38(51)10;;1-2;/h13-28H,1-12H3;;1-2H;/q-2;;;/b53-41+,53-42+,54-43+,54-45+,55-44+,55-46+,56-47+,56-48+;;;.
What are the key properties of hydrogen peroxide;oxomolybdenum;5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide?
hydrogen peroxide;oxomolybdenum;5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide has a molecular weight of 927.01 g/mol, XLogP of 14.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen peroxide;oxomolybdenum;5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide is sourced from PubChem (CID 11468703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).