tert-butyl 2-[5-tert-butyl-3-[9-[5-tert-butyl-2-methoxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]-1,10-phenanthrolin-2-yl]-2-methoxyphenyl]pyrrole-1-carboxylate

C52H58N4O6 — CID 59271135

IUPACtert-butyl 2-[5-tert-butyl-3-[9-[5-tert-butyl-2-methoxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]-1,10-phenanthrolin-2-yl]-2-methoxyphenyl]pyrrole-1-carboxylate
SMILESCOc1c(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6cccn6C(=O)OC(C)(C)C)c5OC)nc4c3n2)cc(C(C)(C)C)cc1-c1cccn1C(=O)OC(C)(C)C
InChIInChI=1S/C52H58N4O6/c1-49(2,3)33-27-35(45(59-13)37(29-33)41-17-15-25-55(41)47(57)61-51(7,8)9)39-23-21-31-19-20-32-22-24-40(54-44(32)43(31)53-39)36-28-34(50(4,5)6)30-38(46(36)60-14)42-18-16-26-56(42)48(58)62-52(10,11)12/h15-30H,1-14H3
InChIKeyBKRNLMARARXQCP-UHFFFAOYSA-N
MW835.06 g/mol
LogP13.23
Rot. Bonds6

About tert-butyl 2-[5-tert-butyl-3-[9-[5-tert-butyl-2-methoxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]-1,10-phenanthrolin-2-yl]-2-methoxyphenyl]pyrrole-1-carboxylate

tert-butyl 2-[5-tert-butyl-3-[9-[5-tert-butyl-2-methoxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]-1,10-phenanthrolin-2-yl]-2-methoxyphenyl]pyrrole-1-carboxylate (PubChem CID 59271135) has the molecular formula C52H58N4O6 and a molecular weight of 835.06 g/mol. Its IUPAC name is tert-butyl 2-[5-tert-butyl-3-[9-[5-tert-butyl-2-methoxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]-1,10-phenanthrolin-2-yl]-2-methoxyphenyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-tert-butyl-3-[9-[5-tert-butyl-2-methoxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]-1,10-phenanthrolin-2-yl]-2-methoxyphenyl]pyrrole-1-carboxylate
PubChem CID59271135
Molecular FormulaC52H58N4O6
Molecular Weight835.06 g/mol
Exact Mass834.44
IUPAC Nametert-butyl 2-[5-tert-butyl-3-[9-[5-tert-butyl-2-methoxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]-1,10-phenanthrolin-2-yl]-2-methoxyphenyl]pyrrole-1-carboxylate
SMILESCOc1c(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6cccn6C(=O)OC(C)(C)C)c5OC)nc4c3n2)cc(C(C)(C)C)cc1-c1cccn1C(=O)OC(C)(C)C
InChIInChI=1S/C52H58N4O6/c1-49(2,3)33-27-35(45(59-13)37(29-33)41-17-15-25-55(41)47(57)61-51(7,8)9)39-23-21-31-19-20-32-22-24-40(54-44(32)43(31)53-39)36-28-34(50(4,5)6)30-38(46(36)60-14)42-18-16-26-56(42)48(58)62-52(10,11)12/h15-30H,1-14H3
InChIKeyBKRNLMARARXQCP-UHFFFAOYSA-N
XLogP13.23
TPSA106.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.06
LogP ≤ 513.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[5-tert-butyl-3-[9-[5-tert-butyl-2-methoxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]-1,10-phenanthrolin-2-yl]-2-methoxyphenyl]pyrrole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-naphthalen-1-ylpyrrole-1-carboxylate
CID 15851800
2,9-bis[3-[1-(methoxymethyl)pyrrol-2-yl]-2-methylphenyl]-1,10-phenanthroline;2,9-bis[2-methoxy-3-(1-methylpyrrol-2-yl)phenyl]-1,10-phenanthroline;tert-butyl 2-[2-methyl-3-[9-[2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]pyrrole-1-carboxylate;2-[2-(methoxymethoxy)-3-(1H-pyrrol-2-yl)phenyl]-6-[6-[2-(methoxymethoxy)-3-(1H-pyrrol-2-yl)phenyl]-2-pyridinyl]pyridine
CID 158232174
2,9-bis(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-1,10-phenanthroline;4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-thiophen-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-thiophen-2-ylphenol;methane
CID 158010067
tert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate
CID 22461192
tert-butyl 2-[3-amino-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate
CID 58902477
tert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate
CID 15851801
tert-butyl 2-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)pyrrole-1-carboxylate
CID 66712404
tert-butyl 2-(1-hydroxy-2-trimethylsilylethyl)pyrrole-1-carboxylate
CID 53242898
tert-butyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrrole-1-carboxylate
CID 171865401
tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate
CID 10499010
tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]pyrrole-1-carboxylate
CID 56839230
tert-butyl 2-[5-[(5-ethylpyrazol-1-yl)methylsulfamoyl]-2-methoxyphenyl]pyrrole-1-carboxylate
CID 139733660

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-tert-butyl-3-[9-[5-tert-butyl-2-methoxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]-1,10-phenanthrolin-2-yl]-2-methoxyphenyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-tert-butyl-3-[9-[5-tert-butyl-2-methoxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]-1,10-phenanthrolin-2-yl]-2-methoxyphenyl]pyrrole-1-carboxylate (CID 59271135) is tert-butyl 2-[5-tert-butyl-3-[9-[5-tert-butyl-2-methoxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]-1,10-phenanthrolin-2-yl]-2-methoxyphenyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-tert-butyl-3-[9-[5-tert-butyl-2-methoxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]-1,10-phenanthrolin-2-yl]-2-methoxyphenyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-tert-butyl-3-[9-[5-tert-butyl-2-methoxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]-1,10-phenanthrolin-2-yl]-2-methoxyphenyl]pyrrole-1-carboxylate is COc1c(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6cccn6C(=O)OC(C)(C)C)c5OC)nc4c3n2)cc(C(C)(C)C)cc1-c1cccn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[5-tert-butyl-3-[9-[5-tert-butyl-2-methoxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]-1,10-phenanthrolin-2-yl]-2-methoxyphenyl]pyrrole-1-carboxylate?
The InChIKey is BKRNLMARARXQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58N4O6/c1-49(2,3)33-27-35(45(59-13)37(29-33)41-17-15-25-55(41)47(57)61-51(7,8)9)39-23-21-31-19-20-32-22-24-40(54-44(32)43(31)53-39)36-28-34(50(4,5)6)30-38(46(36)60-14)42-18-16-26-56(42)48(58)62-52(10,11)12/h15-30H,1-14H3.
What are the key properties of tert-butyl 2-[5-tert-butyl-3-[9-[5-tert-butyl-2-methoxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]-1,10-phenanthrolin-2-yl]-2-methoxyphenyl]pyrrole-1-carboxylate?
tert-butyl 2-[5-tert-butyl-3-[9-[5-tert-butyl-2-methoxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]-1,10-phenanthrolin-2-yl]-2-methoxyphenyl]pyrrole-1-carboxylate has a molecular weight of 835.06 g/mol, XLogP of 13.23, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-tert-butyl-3-[9-[5-tert-butyl-2-methoxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]-1,10-phenanthrolin-2-yl]-2-methoxyphenyl]pyrrole-1-carboxylate is sourced from PubChem (CID 59271135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).