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-phenylphenyl)-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-phenylbenzaldehyde;propanoic acid

C109H98N8O7 — CID 159381047

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-phenylphenyl)-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-phenylbenzaldehyde;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-phenylphenyl)-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-phenylbenzaldehyde;propanoic acid (PubChem CID 159381047) has the molecular formula C109H98N8O7 and a molecular weight of 1632.03 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-phenylphenyl)-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-phenylbenzaldehyde;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-phenylphenyl)-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-phenylbenzaldehyde;propanoic acid
• PubChem CID: 159381047
• Molecular Formula: C109H98N8O7
• Molecular Weight: 1632.03 g/mol
• Exact Mass: 1630.76
• 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-phenylphenyl)-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-phenylbenzaldehyde;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(-c5ccccc5)cc4)c4ccc([nH]4)c4cc(C(C)(C)C)cc(c4O)c4ccc5ccc6ccc(nc6c5n4)c(c1)c2O)C=C3.CCC(=O)O.O=Cc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C53H44N4O2.C40H38N4O2.C13H10O.C3H6O2/c1-52(2,3)35-26-37-41-22-24-45(54-41)47(32-14-12-31(13-15-32)30-10-8-7-9-11-30)46-25-23-42(55-46)38-27-36(53(4,5)6)29-40(51(38)59)44-21-19-34-17-16-33-18-20-43(39(28-35)50(37)58)56-48(33)49(34)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;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-2-3(4)5/h7-29,54,58-59H,1-6H3;7-22,41-42,45-46H,1-6H3;1-10H;2H2,1H3,(H,4,5)/b47-46-
• InChIKey: LKXHZAICLBJWHI-FFZNCKNPSA-N
• XLogP: 27.39
• TPSA: 247.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1632.03
LogP ≤ 5	27.39
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-phenylphenyl)-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-phenylbenzaldehyde;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-phenylphenyl)-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-phenylbenzaldehyde;propanoic acid (CID 159381047) 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-phenylphenyl)-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-phenylbenzaldehyde;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-phenylphenyl)-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-phenylbenzaldehyde;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-phenylphenyl)-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-phenylbenzaldehyde;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(-c5ccccc5)cc4)c4ccc([nH]4)c4cc(C(C)(C)C)cc(c4O)c4ccc5ccc6ccc(nc6c5n4)c(c1)c2O)C=C3.CCC(=O)O.O=Cc1ccc(-c2ccccc2)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-phenylphenyl)-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-phenylbenzaldehyde;propanoic acid?

The InChIKey is LKXHZAICLBJWHI-FFZNCKNPSA-N. The full InChI is InChI=1S/C53H44N4O2.C40H38N4O2.C13H10O.C3H6O2/c1-52(2,3)35-26-37-41-22-24-45(54-41)47(32-14-12-31(13-15-32)30-10-8-7-9-11-30)46-25-23-42(55-46)38-27-36(53(4,5)6)29-40(51(38)59)44-21-19-34-17-16-33-18-20-43(39(28-35)50(37)58)56-48(33)49(34)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;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-2-3(4)5/h7-29,54,58-59H,1-6H3;7-22,41-42,45-46H,1-6H3;1-10H;2H2,1H3,(H,4,5)/b47-46-;;;.

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;4,18-ditert-butyl-11-(4-phenylphenyl)-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-phenylbenzaldehyde;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-phenylphenyl)-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-phenylbenzaldehyde;propanoic acid has a molecular weight of 1632.03 g/mol, XLogP of 27.39, 9 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-phenylphenyl)-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-phenylbenzaldehyde;propanoic acid is sourced from PubChem (CID 159381047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).