4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;4-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;4,18-ditert-butyl-11-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl]-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid

C113H122N8O10 — CID 158281252

IUPAC4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;4-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;4,18-ditert-butyl-11-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl]-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid
SMILESCC(C)(C)c1cc(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6ccc[nH]6)c5O)nc4c3n2)c(O)c(-c2ccc[nH]2)c1.CCC(=O)O.CCc1cc(C(C)(C)C)cc(COC)c1C=O.COCc1cc(C(C)(C)C)cc(COC)c1-c1c2nc(c3cc(C(C)(C)C)cc(c3O)c3ccc4ccc5ccc(nc5c4n3)c3cc(C(C)(C)C)cc(c3O)c3ccc1[nH]3)C=C2
InChIInChI=1S/C55H56N4O4.C40H38N4O2.C15H22O2.C3H6O2/c1-53(2,3)34-22-32(28-62-10)47(33(23-34)29-63-11)48-45-20-18-41(56-45)37-24-35(54(4,5)6)26-39(51(37)60)43-16-14-30-12-13-31-15-17-44(59-50(31)49(30)58-43)40-27-36(55(7,8)9)25-38(52(40)61)42-19-21-46(48)57-42;1-39(2,3)25-19-27(31-9-7-17-41-31)37(45)29(21-25)33-15-13-23-11-12-24-14-16-34(44-36(24)35(23)43-33)30-22-26(40(4,5)6)20-28(38(30)46)32-10-8-18-42-32;1-6-11-7-13(15(2,3)4)8-12(10-17-5)14(11)9-16;1-2-3(4)5/h12-27,56,60-61H,28-29H2,1-11H3;7-22,41-42,45-46H,1-6H3;7-9H,6,10H2,1-5H3;2H2,1H3,(H,4,5)/b48-46+;;;
InChIKeyGKFVAKNDOUZOME-JKCMEWQUSA-N
MW1752.26 g/mol
LogP27.65
Rot. Bonds14

About 4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;4-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;4,18-ditert-butyl-11-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl]-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid

4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;4-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;4,18-ditert-butyl-11-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl]-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid (PubChem CID 158281252) has the molecular formula C113H122N8O10 and a molecular weight of 1752.26 g/mol. Its IUPAC name is 4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;4-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;4,18-ditert-butyl-11-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl]-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid.

Molecular Properties

Compound Name4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;4-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;4,18-ditert-butyl-11-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl]-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid
PubChem CID158281252
Molecular FormulaC113H122N8O10
Molecular Weight1752.26 g/mol
Exact Mass1750.93
IUPAC Name4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;4-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;4,18-ditert-butyl-11-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl]-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid
SMILESCC(C)(C)c1cc(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6ccc[nH]6)c5O)nc4c3n2)c(O)c(-c2ccc[nH]2)c1.CCC(=O)O.CCc1cc(C(C)(C)C)cc(COC)c1C=O.COCc1cc(C(C)(C)C)cc(COC)c1-c1c2nc(c3cc(C(C)(C)C)cc(c3O)c3ccc4ccc5ccc(nc5c4n3)c3cc(C(C)(C)C)cc(c3O)c3ccc1[nH]3)C=C2
InChIInChI=1S/C55H56N4O4.C40H38N4O2.C15H22O2.C3H6O2/c1-53(2,3)34-22-32(28-62-10)47(33(23-34)29-63-11)48-45-20-18-41(56-45)37-24-35(54(4,5)6)26-39(51(37)60)43-16-14-30-12-13-31-15-17-44(59-50(31)49(30)58-43)40-27-36(55(7,8)9)25-38(52(40)61)42-19-21-46(48)57-42;1-39(2,3)25-19-27(31-9-7-17-41-31)37(45)29(21-25)33-15-13-23-11-12-24-14-16-34(44-36(24)35(23)43-33)30-22-26(40(4,5)6)20-28(38(30)46)32-10-8-18-42-32;1-6-11-7-13(15(2,3)4)8-12(10-17-5)14(11)9-16;1-2-3(4)5/h12-27,56,60-61H,28-29H2,1-11H3;7-22,41-42,45-46H,1-6H3;7-9H,6,10H2,1-5H3;2H2,1H3,(H,4,5)/b48-46+;;;
InChIKeyGKFVAKNDOUZOME-JKCMEWQUSA-N
XLogP27.65
TPSA274.80 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001752.26
LogP ≤ 527.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;4-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;4,18-ditert-butyl-11-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl]-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;4-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;4,18-ditert-butyl-11-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl]-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid?
The IUPAC name of 4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;4-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;4,18-ditert-butyl-11-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl]-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid (CID 158281252) is 4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;4-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;4,18-ditert-butyl-11-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl]-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid.
What is the SMILES notation for 4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;4-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;4,18-ditert-butyl-11-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl]-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid?
The canonical SMILES for 4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;4-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;4,18-ditert-butyl-11-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl]-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid is CC(C)(C)c1cc(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6ccc[nH]6)c5O)nc4c3n2)c(O)c(-c2ccc[nH]2)c1.CCC(=O)O.CCc1cc(C(C)(C)C)cc(COC)c1C=O.COCc1cc(C(C)(C)C)cc(COC)c1-c1c2nc(c3cc(C(C)(C)C)cc(c3O)c3ccc4ccc5ccc(nc5c4n3)c3cc(C(C)(C)C)cc(c3O)c3ccc1[nH]3)C=C2.
What is the InChIKey of 4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;4-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;4,18-ditert-butyl-11-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl]-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid?
The InChIKey is GKFVAKNDOUZOME-JKCMEWQUSA-N. The full InChI is InChI=1S/C55H56N4O4.C40H38N4O2.C15H22O2.C3H6O2/c1-53(2,3)34-22-32(28-62-10)47(33(23-34)29-63-11)48-45-20-18-41(56-45)37-24-35(54(4,5)6)26-39(51(37)60)43-16-14-30-12-13-31-15-17-44(59-50(31)49(30)58-43)40-27-36(55(7,8)9)25-38(52(40)61)42-19-21-46(48)57-42;1-39(2,3)25-19-27(31-9-7-17-41-31)37(45)29(21-25)33-15-13-23-11-12-24-14-16-34(44-36(24)35(23)43-33)30-22-26(40(4,5)6)20-28(38(30)46)32-10-8-18-42-32;1-6-11-7-13(15(2,3)4)8-12(10-17-5)14(11)9-16;1-2-3(4)5/h12-27,56,60-61H,28-29H2,1-11H3;7-22,41-42,45-46H,1-6H3;7-9H,6,10H2,1-5H3;2H2,1H3,(H,4,5)/b48-46+;;;.
What are the key properties of 4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;4-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;4,18-ditert-butyl-11-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl]-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid?
4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;4-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;4,18-ditert-butyl-11-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl]-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid has a molecular weight of 1752.26 g/mol, XLogP of 27.65, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;4-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;4,18-ditert-butyl-11-[4-tert-butyl-2,6-bis(methoxymethyl)phenyl]-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid is sourced from PubChem (CID 158281252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).