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-(2,3,4,5,6-pentafluorophenyl)-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;2,3,4,5,6-pentafluorobenzaldehyde;propanoic acid

C97H80F10N8O7 — CID 157489420

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-(2,3,4,5,6-pentafluorophenyl)-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;2,3,4,5,6-pentafluorobenzaldehyde;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(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c4cc(C(C)(C)C)cc(c4O)c4ccc5ccc6ccc(nc6c5n4)c(c1)c2O)C=C3.CCC(=O)O.O=Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C47H35F5N4O2.C40H38N4O2.C7HF5O.C3H6O2/c1-46(2,3)23-17-25-29-13-15-33(53-29)35(36-37(48)39(50)41(52)40(51)38(36)49)34-16-14-30(54-34)26-18-24(47(4,5)6)20-28(45(26)58)32-12-10-22-8-7-21-9-11-31(27(19-23)44(25)57)55-42(21)43(22)56-32;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;8-3-2(1-13)4(9)6(11)7(12)5(3)10;1-2-3(4)5/h7-20,53,57-58H,1-6H3;7-22,41-42,45-46H,1-6H3;1H;2H2,1H3,(H,4,5)/b35-34+;;;
InChIKeyBXCCYDABWYNIJW-FEISSGSOSA-N
MW1659.74 g/mol
LogP25.45
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-(2,3,4,5,6-pentafluorophenyl)-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;2,3,4,5,6-pentafluorobenzaldehyde;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-(2,3,4,5,6-pentafluorophenyl)-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;2,3,4,5,6-pentafluorobenzaldehyde;propanoic acid (PubChem CID 157489420) has the molecular formula C97H80F10N8O7 and a molecular weight of 1659.74 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-(2,3,4,5,6-pentafluorophenyl)-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;2,3,4,5,6-pentafluorobenzaldehyde;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-(2,3,4,5,6-pentafluorophenyl)-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;2,3,4,5,6-pentafluorobenzaldehyde;propanoic acid
PubChem CID157489420
Molecular FormulaC97H80F10N8O7
Molecular Weight1659.74 g/mol
Exact Mass1658.60
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-(2,3,4,5,6-pentafluorophenyl)-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;2,3,4,5,6-pentafluorobenzaldehyde;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(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c4cc(C(C)(C)C)cc(c4O)c4ccc5ccc6ccc(nc6c5n4)c(c1)c2O)C=C3.CCC(=O)O.O=Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C47H35F5N4O2.C40H38N4O2.C7HF5O.C3H6O2/c1-46(2,3)23-17-25-29-13-15-33(53-29)35(36-37(48)39(50)41(52)40(51)38(36)49)34-16-14-30(54-34)26-18-24(47(4,5)6)20-28(45(26)58)32-12-10-22-8-7-21-9-11-31(27(19-23)44(25)57)55-42(21)43(22)56-32;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;8-3-2(1-13)4(9)6(11)7(12)5(3)10;1-2-3(4)5/h7-20,53,57-58H,1-6H3;7-22,41-42,45-46H,1-6H3;1H;2H2,1H3,(H,4,5)/b35-34+;;;
InChIKeyBXCCYDABWYNIJW-FEISSGSOSA-N
XLogP25.45
TPSA247.11 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001659.74
LogP ≤ 525.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-(2,3,4,5,6-pentafluorophenyl)-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;2,3,4,5,6-pentafluorobenzaldehyde;propanoic acid with MolForge

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Related Compounds

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CID 158281252

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-(2,3,4,5,6-pentafluorophenyl)-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;2,3,4,5,6-pentafluorobenzaldehyde;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-(2,3,4,5,6-pentafluorophenyl)-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;2,3,4,5,6-pentafluorobenzaldehyde;propanoic acid (CID 157489420) 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-(2,3,4,5,6-pentafluorophenyl)-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;2,3,4,5,6-pentafluorobenzaldehyde;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-(2,3,4,5,6-pentafluorophenyl)-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;2,3,4,5,6-pentafluorobenzaldehyde;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-(2,3,4,5,6-pentafluorophenyl)-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;2,3,4,5,6-pentafluorobenzaldehyde;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(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c4cc(C(C)(C)C)cc(c4O)c4ccc5ccc6ccc(nc6c5n4)c(c1)c2O)C=C3.CCC(=O)O.O=Cc1c(F)c(F)c(F)c(F)c1F.
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-(2,3,4,5,6-pentafluorophenyl)-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;2,3,4,5,6-pentafluorobenzaldehyde;propanoic acid?
The InChIKey is BXCCYDABWYNIJW-FEISSGSOSA-N. The full InChI is InChI=1S/C47H35F5N4O2.C40H38N4O2.C7HF5O.C3H6O2/c1-46(2,3)23-17-25-29-13-15-33(53-29)35(36-37(48)39(50)41(52)40(51)38(36)49)34-16-14-30(54-34)26-18-24(47(4,5)6)20-28(45(26)58)32-12-10-22-8-7-21-9-11-31(27(19-23)44(25)57)55-42(21)43(22)56-32;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;8-3-2(1-13)4(9)6(11)7(12)5(3)10;1-2-3(4)5/h7-20,53,57-58H,1-6H3;7-22,41-42,45-46H,1-6H3;1H;2H2,1H3,(H,4,5)/b35-34+;;;.
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-(2,3,4,5,6-pentafluorophenyl)-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;2,3,4,5,6-pentafluorobenzaldehyde;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-(2,3,4,5,6-pentafluorophenyl)-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;2,3,4,5,6-pentafluorobenzaldehyde;propanoic acid has a molecular weight of 1659.74 g/mol, XLogP of 25.45, 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-(2,3,4,5,6-pentafluorophenyl)-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;2,3,4,5,6-pentafluorobenzaldehyde;propanoic acid is sourced from PubChem (CID 157489420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).