2,4-ditert-butyl-6-[5-[[5-(3,5-ditert-butyl-2-oxidophenyl)pyrrol-1-id-2-yl]-(2,6-diphenylphenyl)methyl]pyrrol-1-id-2-yl]phenolate;dichloromethane;manganese(3+);methanol

C57H63Cl2MnN2O3 — CID 139169357

IUPAC2,4-ditert-butyl-6-[5-[[5-(3,5-ditert-butyl-2-oxidophenyl)pyrrol-1-id-2-yl]-(2,6-diphenylphenyl)methyl]pyrrol-1-id-2-yl]phenolate;dichloromethane;manganese(3+);methanol
SMILESCC(C)(C)c1cc(-c2ccc([C+](c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4[O-])[n-]3)c3c(-c4ccccc4)cccc3-c3ccccc3)[n-]2)c([O-])c(C(C)(C)C)c1.CO.ClCCl.[Mn+3]
InChIInChI=1S/C55H59N2O2.CH2Cl2.CH4O.Mn/c1-52(2,3)36-30-40(50(58)42(32-36)54(7,8)9)44-26-28-46(56-44)49(48-38(34-20-15-13-16-21-34)24-19-25-39(48)35-22-17-14-18-23-35)47-29-27-45(57-47)41-31-37(53(4,5)6)33-43(51(41)59)55(10,11)12;2-1-3;1-2;/h13-33,58-59H,1-12H3;1H2;2H,1H3;/q-1;;;+3/p-2
InChIKeyLMRZFDUHTLHNFK-UHFFFAOYSA-L
MW949.99 g/mol
LogP13.65
Rot. Bonds7

About 2,4-ditert-butyl-6-[5-[[5-(3,5-ditert-butyl-2-oxidophenyl)pyrrol-1-id-2-yl]-(2,6-diphenylphenyl)methyl]pyrrol-1-id-2-yl]phenolate;dichloromethane;manganese(3+);methanol

2,4-ditert-butyl-6-[5-[[5-(3,5-ditert-butyl-2-oxidophenyl)pyrrol-1-id-2-yl]-(2,6-diphenylphenyl)methyl]pyrrol-1-id-2-yl]phenolate;dichloromethane;manganese(3+);methanol (PubChem CID 139169357) has the molecular formula C57H63Cl2MnN2O3 and a molecular weight of 949.99 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[5-[[5-(3,5-ditert-butyl-2-oxidophenyl)pyrrol-1-id-2-yl]-(2,6-diphenylphenyl)methyl]pyrrol-1-id-2-yl]phenolate;dichloromethane;manganese(3+);methanol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[5-[[5-(3,5-ditert-butyl-2-oxidophenyl)pyrrol-1-id-2-yl]-(2,6-diphenylphenyl)methyl]pyrrol-1-id-2-yl]phenolate;dichloromethane;manganese(3+);methanol
PubChem CID139169357
Molecular FormulaC57H63Cl2MnN2O3
Molecular Weight949.99 g/mol
Exact Mass948.36
IUPAC Name2,4-ditert-butyl-6-[5-[[5-(3,5-ditert-butyl-2-oxidophenyl)pyrrol-1-id-2-yl]-(2,6-diphenylphenyl)methyl]pyrrol-1-id-2-yl]phenolate;dichloromethane;manganese(3+);methanol
SMILESCC(C)(C)c1cc(-c2ccc([C+](c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4[O-])[n-]3)c3c(-c4ccccc4)cccc3-c3ccccc3)[n-]2)c([O-])c(C(C)(C)C)c1.CO.ClCCl.[Mn+3]
InChIInChI=1S/C55H59N2O2.CH2Cl2.CH4O.Mn/c1-52(2,3)36-30-40(50(58)42(32-36)54(7,8)9)44-26-28-46(56-44)49(48-38(34-20-15-13-16-21-34)24-19-25-39(48)35-22-17-14-18-23-35)47-29-27-45(57-47)41-31-37(53(4,5)6)33-43(51(41)59)55(10,11)12;2-1-3;1-2;/h13-33,58-59H,1-12H3;1H2;2H,1H3;/q-1;;;+3/p-2
InChIKeyLMRZFDUHTLHNFK-UHFFFAOYSA-L
XLogP13.65
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.99
LogP ≤ 513.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2,4-ditert-butyl-6-[5-[[5-(3,5-ditert-butyl-2-oxidophenyl)pyrrol-1-id-2-yl]-(2,6-diphenylphenyl)methyl]pyrrol-1-id-2-yl]phenolate;dichloromethane;manganese(3+);methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[5-[[5-(3,5-ditert-butyl-2-oxidophenyl)pyrrol-1-id-2-yl]-(2,6-diphenylphenyl)methyl]pyrrol-1-id-2-yl]phenolate;dichloromethane;manganese(3+);methanol?
The IUPAC name of 2,4-ditert-butyl-6-[5-[[5-(3,5-ditert-butyl-2-oxidophenyl)pyrrol-1-id-2-yl]-(2,6-diphenylphenyl)methyl]pyrrol-1-id-2-yl]phenolate;dichloromethane;manganese(3+);methanol (CID 139169357) is 2,4-ditert-butyl-6-[5-[[5-(3,5-ditert-butyl-2-oxidophenyl)pyrrol-1-id-2-yl]-(2,6-diphenylphenyl)methyl]pyrrol-1-id-2-yl]phenolate;dichloromethane;manganese(3+);methanol.
What is the SMILES notation for 2,4-ditert-butyl-6-[5-[[5-(3,5-ditert-butyl-2-oxidophenyl)pyrrol-1-id-2-yl]-(2,6-diphenylphenyl)methyl]pyrrol-1-id-2-yl]phenolate;dichloromethane;manganese(3+);methanol?
The canonical SMILES for 2,4-ditert-butyl-6-[5-[[5-(3,5-ditert-butyl-2-oxidophenyl)pyrrol-1-id-2-yl]-(2,6-diphenylphenyl)methyl]pyrrol-1-id-2-yl]phenolate;dichloromethane;manganese(3+);methanol is CC(C)(C)c1cc(-c2ccc([C+](c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4[O-])[n-]3)c3c(-c4ccccc4)cccc3-c3ccccc3)[n-]2)c([O-])c(C(C)(C)C)c1.CO.ClCCl.[Mn+3].
What is the InChIKey of 2,4-ditert-butyl-6-[5-[[5-(3,5-ditert-butyl-2-oxidophenyl)pyrrol-1-id-2-yl]-(2,6-diphenylphenyl)methyl]pyrrol-1-id-2-yl]phenolate;dichloromethane;manganese(3+);methanol?
The InChIKey is LMRZFDUHTLHNFK-UHFFFAOYSA-L. The full InChI is InChI=1S/C55H59N2O2.CH2Cl2.CH4O.Mn/c1-52(2,3)36-30-40(50(58)42(32-36)54(7,8)9)44-26-28-46(56-44)49(48-38(34-20-15-13-16-21-34)24-19-25-39(48)35-22-17-14-18-23-35)47-29-27-45(57-47)41-31-37(53(4,5)6)33-43(51(41)59)55(10,11)12;2-1-3;1-2;/h13-33,58-59H,1-12H3;1H2;2H,1H3;/q-1;;;+3/p-2.
What are the key properties of 2,4-ditert-butyl-6-[5-[[5-(3,5-ditert-butyl-2-oxidophenyl)pyrrol-1-id-2-yl]-(2,6-diphenylphenyl)methyl]pyrrol-1-id-2-yl]phenolate;dichloromethane;manganese(3+);methanol?
2,4-ditert-butyl-6-[5-[[5-(3,5-ditert-butyl-2-oxidophenyl)pyrrol-1-id-2-yl]-(2,6-diphenylphenyl)methyl]pyrrol-1-id-2-yl]phenolate;dichloromethane;manganese(3+);methanol has a molecular weight of 949.99 g/mol, XLogP of 13.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[5-[[5-(3,5-ditert-butyl-2-oxidophenyl)pyrrol-1-id-2-yl]-(2,6-diphenylphenyl)methyl]pyrrol-1-id-2-yl]phenolate;dichloromethane;manganese(3+);methanol is sourced from PubChem (CID 139169357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).