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-naphthalen-2-yl-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;naphthalene-2-carbaldehyde;propanoic acid

C105H94N8O7 — CID 157126316

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-naphthalen-2-yl-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;naphthalene-2-carbaldehyde;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.CC(C)(C)c1cc2c3nc(c(-c4ccc5ccccc5c4)c4ccc([nH]4)c4cc(C(C)(C)C)cc(c4O)c4ccc5ccc6ccc(nc6c5n4)c(c1)c2O)C=C3.CCC(=O)O.O=Cc1ccc2ccccc2c1
InChIInChI=1S/C51H42N4O2.C40H38N4O2.C11H8O.C3H6O2/c1-50(2,3)33-24-35-39-19-21-43(52-39)45(32-14-11-28-9-7-8-10-31(28)23-32)44-22-20-40(53-44)36-25-34(51(4,5)6)27-38(49(36)57)42-18-16-30-13-12-29-15-17-41(37(26-33)48(35)56)54-46(29)47(30)55-42;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;12-8-9-5-6-10-3-1-2-4-11(10)7-9;1-2-3(4)5/h7-27,52,56-57H,1-6H3;7-22,41-42,45-46H,1-6H3;1-8H;2H2,1H3,(H,4,5)/b45-44-;;;
InChIKeyAINUTONUFAIGPJ-WIXLPIDRSA-N
MW1579.96 g/mol
LogP26.36
Rot. Bonds7

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-naphthalen-2-yl-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;naphthalene-2-carbaldehyde;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-naphthalen-2-yl-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;naphthalene-2-carbaldehyde;propanoic acid (PubChem CID 157126316) has the molecular formula C105H94N8O7 and a molecular weight of 1579.96 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-naphthalen-2-yl-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;naphthalene-2-carbaldehyde;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-naphthalen-2-yl-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;naphthalene-2-carbaldehyde;propanoic acid
PubChem CID157126316
Molecular FormulaC105H94N8O7
Molecular Weight1579.96 g/mol
Exact Mass1578.72
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-naphthalen-2-yl-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;naphthalene-2-carbaldehyde;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.CC(C)(C)c1cc2c3nc(c(-c4ccc5ccccc5c4)c4ccc([nH]4)c4cc(C(C)(C)C)cc(c4O)c4ccc5ccc6ccc(nc6c5n4)c(c1)c2O)C=C3.CCC(=O)O.O=Cc1ccc2ccccc2c1
InChIInChI=1S/C51H42N4O2.C40H38N4O2.C11H8O.C3H6O2/c1-50(2,3)33-24-35-39-19-21-43(52-39)45(32-14-11-28-9-7-8-10-31(28)23-32)44-22-20-40(53-44)36-25-34(51(4,5)6)27-38(49(36)57)42-18-16-30-13-12-29-15-17-41(37(26-33)48(35)56)54-46(29)47(30)55-42;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;12-8-9-5-6-10-3-1-2-4-11(10)7-9;1-2-3(4)5/h7-27,52,56-57H,1-6H3;7-22,41-42,45-46H,1-6H3;1-8H;2H2,1H3,(H,4,5)/b45-44-;;;
InChIKeyAINUTONUFAIGPJ-WIXLPIDRSA-N
XLogP26.36
TPSA247.11 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001579.96
LogP ≤ 526.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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;4,18-ditert-butyl-11-naphthalen-2-yl-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;naphthalene-2-carbaldehyde;propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-naphthalen-2-yl-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;naphthalene-2-carbaldehyde;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-naphthalen-2-yl-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;naphthalene-2-carbaldehyde;propanoic acid (CID 157126316) 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-naphthalen-2-yl-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;naphthalene-2-carbaldehyde;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-naphthalen-2-yl-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;naphthalene-2-carbaldehyde;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-naphthalen-2-yl-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;naphthalene-2-carbaldehyde;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(-c4ccc5ccccc5c4)c4ccc([nH]4)c4cc(C(C)(C)C)cc(c4O)c4ccc5ccc6ccc(nc6c5n4)c(c1)c2O)C=C3.CCC(=O)O.O=Cc1ccc2ccccc2c1.
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-naphthalen-2-yl-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;naphthalene-2-carbaldehyde;propanoic acid?
The InChIKey is AINUTONUFAIGPJ-WIXLPIDRSA-N. The full InChI is InChI=1S/C51H42N4O2.C40H38N4O2.C11H8O.C3H6O2/c1-50(2,3)33-24-35-39-19-21-43(52-39)45(32-14-11-28-9-7-8-10-31(28)23-32)44-22-20-40(53-44)36-25-34(51(4,5)6)27-38(49(36)57)42-18-16-30-13-12-29-15-17-41(37(26-33)48(35)56)54-46(29)47(30)55-42;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;12-8-9-5-6-10-3-1-2-4-11(10)7-9;1-2-3(4)5/h7-27,52,56-57H,1-6H3;7-22,41-42,45-46H,1-6H3;1-8H;2H2,1H3,(H,4,5)/b45-44-;;;.
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-naphthalen-2-yl-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;naphthalene-2-carbaldehyde;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-naphthalen-2-yl-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;naphthalene-2-carbaldehyde;propanoic acid has a molecular weight of 1579.96 g/mol, XLogP of 26.36, 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-naphthalen-2-yl-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;naphthalene-2-carbaldehyde;propanoic acid is sourced from PubChem (CID 157126316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).