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;4,18-ditert-butyl-11-(4-octylphenyl)-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;4-octylbenzaldehyde;propanoic acid

C113H122N8O7 — CID 157480619

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;4,18-ditert-butyl-11-(4-octylphenyl)-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;4-octylbenzaldehyde;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.CCCCCCCCc1ccc(-c2c3nc(c4cc(C(C)(C)C)cc(c4O)c4ccc5ccc6ccc(nc6c5n4)c4cc(C(C)(C)C)cc(c4O)c4ccc2[nH]4)C=C3)cc1.CCCCCCCCc1ccc(C=O)cc1
InChIInChI=1S/C55H56N4O2.C40H38N4O2.C15H22O.C3H6O2/c1-8-9-10-11-12-13-14-33-15-17-34(18-16-33)49-47-27-25-43(56-47)39-29-37(54(2,3)4)31-41(52(39)60)45-23-21-35-19-20-36-22-24-46(59-51(36)50(35)58-45)42-32-38(55(5,6)7)30-40(53(42)61)44-26-28-48(49)57-44;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;1-2-3-4-5-6-7-8-14-9-11-15(13-16)12-10-14;1-2-3(4)5/h15-32,56,60-61H,8-14H2,1-7H3;7-22,41-42,45-46H,1-6H3;9-13H,2-8H2,1H3;2H2,1H3,(H,4,5)/b49-48-;;;
InChIKeyBWCPGUJJVWFJAV-RCOQILCJSA-N
MW1704.27 g/mol
LogP29.86
Rot. Bonds21

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;4,18-ditert-butyl-11-(4-octylphenyl)-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;4-octylbenzaldehyde;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;4,18-ditert-butyl-11-(4-octylphenyl)-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;4-octylbenzaldehyde;propanoic acid (PubChem CID 157480619) has the molecular formula C113H122N8O7 and a molecular weight of 1704.27 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;4,18-ditert-butyl-11-(4-octylphenyl)-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;4-octylbenzaldehyde;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;4,18-ditert-butyl-11-(4-octylphenyl)-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;4-octylbenzaldehyde;propanoic acid
PubChem CID157480619
Molecular FormulaC113H122N8O7
Molecular Weight1704.27 g/mol
Exact Mass1702.94
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;4,18-ditert-butyl-11-(4-octylphenyl)-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;4-octylbenzaldehyde;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.CCCCCCCCc1ccc(-c2c3nc(c4cc(C(C)(C)C)cc(c4O)c4ccc5ccc6ccc(nc6c5n4)c4cc(C(C)(C)C)cc(c4O)c4ccc2[nH]4)C=C3)cc1.CCCCCCCCc1ccc(C=O)cc1
InChIInChI=1S/C55H56N4O2.C40H38N4O2.C15H22O.C3H6O2/c1-8-9-10-11-12-13-14-33-15-17-34(18-16-33)49-47-27-25-43(56-47)39-29-37(54(2,3)4)31-41(52(39)60)45-23-21-35-19-20-36-22-24-46(59-51(36)50(35)58-45)42-32-38(55(5,6)7)30-40(53(42)61)44-26-28-48(49)57-44;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;1-2-3-4-5-6-7-8-14-9-11-15(13-16)12-10-14;1-2-3(4)5/h15-32,56,60-61H,8-14H2,1-7H3;7-22,41-42,45-46H,1-6H3;9-13H,2-8H2,1H3;2H2,1H3,(H,4,5)/b49-48-;;;
InChIKeyBWCPGUJJVWFJAV-RCOQILCJSA-N
XLogP29.86
TPSA247.11 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001704.27
LogP ≤ 529.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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;4,18-ditert-butyl-11-(4-octylphenyl)-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;4-octylbenzaldehyde;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;4,18-ditert-butyl-11-(4-octylphenyl)-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;4-octylbenzaldehyde;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;4,18-ditert-butyl-11-(4-octylphenyl)-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;4-octylbenzaldehyde;propanoic acid (CID 157480619) 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;4,18-ditert-butyl-11-(4-octylphenyl)-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;4-octylbenzaldehyde;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;4,18-ditert-butyl-11-(4-octylphenyl)-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;4-octylbenzaldehyde;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;4,18-ditert-butyl-11-(4-octylphenyl)-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;4-octylbenzaldehyde;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.CCCCCCCCc1ccc(-c2c3nc(c4cc(C(C)(C)C)cc(c4O)c4ccc5ccc6ccc(nc6c5n4)c4cc(C(C)(C)C)cc(c4O)c4ccc2[nH]4)C=C3)cc1.CCCCCCCCc1ccc(C=O)cc1.
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;4,18-ditert-butyl-11-(4-octylphenyl)-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;4-octylbenzaldehyde;propanoic acid?
The InChIKey is BWCPGUJJVWFJAV-RCOQILCJSA-N. The full InChI is InChI=1S/C55H56N4O2.C40H38N4O2.C15H22O.C3H6O2/c1-8-9-10-11-12-13-14-33-15-17-34(18-16-33)49-47-27-25-43(56-47)39-29-37(54(2,3)4)31-41(52(39)60)45-23-21-35-19-20-36-22-24-46(59-51(36)50(35)58-45)42-32-38(55(5,6)7)30-40(53(42)61)44-26-28-48(49)57-44;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;1-2-3-4-5-6-7-8-14-9-11-15(13-16)12-10-14;1-2-3(4)5/h15-32,56,60-61H,8-14H2,1-7H3;7-22,41-42,45-46H,1-6H3;9-13H,2-8H2,1H3;2H2,1H3,(H,4,5)/b49-48-;;;.
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;4,18-ditert-butyl-11-(4-octylphenyl)-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;4-octylbenzaldehyde;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;4,18-ditert-butyl-11-(4-octylphenyl)-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;4-octylbenzaldehyde;propanoic acid has a molecular weight of 1704.27 g/mol, XLogP of 29.86, 21 rotatable bonds, 8 hydrogen bond donors, and 11 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;4,18-ditert-butyl-11-(4-octylphenyl)-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;4-octylbenzaldehyde;propanoic acid is sourced from PubChem (CID 157480619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).