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-(trifluoromethyl)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;4-methylbenzaldehyde;propanoic acid

C99H91F3N8O7 — CID 157495408

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-(trifluoromethyl)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;4-methylbenzaldehyde;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-(trifluoromethyl)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;4-methylbenzaldehyde;propanoic acid (PubChem CID 157495408) has the molecular formula C99H91F3N8O7 and a molecular weight of 1561.86 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-(trifluoromethyl)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;4-methylbenzaldehyde;propanoic acid.

Molecular Properties

• Compound Name: 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-(trifluoromethyl)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;4-methylbenzaldehyde;propanoic acid
• PubChem CID: 157495408
• Molecular Formula: C99H91F3N8O7
• Molecular Weight: 1561.86 g/mol
• Exact Mass: 1560.70
• IUPAC Name: 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-(trifluoromethyl)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;4-methylbenzaldehyde;propanoic acid
• SMILES: CC(C)(C)c1cc(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6ccc[nH]6)c5O)nc4c3n2)c(O)c(-c2ccc[nH]2)c1.CC(C)(C)c1cc2c3nc(c(-c4ccc(C(F)(F)F)cc4)c4ccc([nH]4)c4cc(C(C)(C)C)cc(c4O)c4ccc5ccc6ccc(nc6c5n4)c(c1)c2O)C=C3.CCC(=O)O.Cc1ccc(C=O)cc1
• InChI: InChI=1S/C48H39F3N4O2.C40H38N4O2.C8H8O.C3H6O2/c1-46(2,3)29-21-31-35-17-19-39(52-35)41(25-9-13-28(14-10-25)48(49,50)51)40-20-18-36(53-40)32-22-30(47(4,5)6)24-34(45(32)57)38-16-12-27-8-7-26-11-15-37(33(23-29)44(31)56)54-42(26)43(27)55-38;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;1-7-2-4-8(6-9)5-3-7;1-2-3(4)5/h7-24,52,56-57H,1-6H3;7-22,41-42,45-46H,1-6H3;2-6H,1H3;2H2,1H3,(H,4,5)/b41-40-
• InChIKey: BXTUZDNYVZLRLG-YBDLRHNXSA-N
• XLogP: 25.38
• TPSA: 247.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1561.86
LogP ≤ 5	25.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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-(trifluoromethyl)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;4-methylbenzaldehyde;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-(trifluoromethyl)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;4-methylbenzaldehyde;propanoic acid (CID 157495408) 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-(trifluoromethyl)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;4-methylbenzaldehyde;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-(trifluoromethyl)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;4-methylbenzaldehyde;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-(trifluoromethyl)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;4-methylbenzaldehyde;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.CC(C)(C)c1cc2c3nc(c(-c4ccc(C(F)(F)F)cc4)c4ccc([nH]4)c4cc(C(C)(C)C)cc(c4O)c4ccc5ccc6ccc(nc6c5n4)c(c1)c2O)C=C3.CCC(=O)O.Cc1ccc(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-(trifluoromethyl)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;4-methylbenzaldehyde;propanoic acid?

The InChIKey is BXTUZDNYVZLRLG-YBDLRHNXSA-N. The full InChI is InChI=1S/C48H39F3N4O2.C40H38N4O2.C8H8O.C3H6O2/c1-46(2,3)29-21-31-35-17-19-39(52-35)41(25-9-13-28(14-10-25)48(49,50)51)40-20-18-36(53-40)32-22-30(47(4,5)6)24-34(45(32)57)38-16-12-27-8-7-26-11-15-37(33(23-29)44(31)56)54-42(26)43(27)55-38;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;1-7-2-4-8(6-9)5-3-7;1-2-3(4)5/h7-24,52,56-57H,1-6H3;7-22,41-42,45-46H,1-6H3;2-6H,1H3;2H2,1H3,(H,4,5)/b41-40-;;;.

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-(trifluoromethyl)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;4-methylbenzaldehyde;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-(trifluoromethyl)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;4-methylbenzaldehyde;propanoic acid has a molecular weight of 1561.86 g/mol, XLogP of 25.38, 7 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-(trifluoromethyl)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;4-methylbenzaldehyde;propanoic acid is sourced from PubChem (CID 157495408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).