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-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;propanoic acid

C58H66N4O6 — CID 137163190

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-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;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.CCc1cc(C(C)(C)C)cc(COC)c1C=O
InChIInChI=1S/C40H38N4O2.C15H22O2.C3H6O2/c1-39(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;1-6-11-7-13(15(2,3)4)8-12(10-17-5)14(11)9-16;1-2-3(4)5/h7-22,41-42,45-46H,1-6H3;7-9H,6,10H2,1-5H3;2H2,1H3,(H,4,5)
InChIKeyYKFQCENDFDEHSD-UHFFFAOYSA-N
MW915.19 g/mol
LogP14.10
Rot. Bonds9

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-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;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-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;propanoic acid (PubChem CID 137163190) has the molecular formula C58H66N4O6 and a molecular weight of 915.19 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-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;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-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;propanoic acid
PubChem CID137163190
Molecular FormulaC58H66N4O6
Molecular Weight915.19 g/mol
Exact Mass914.50
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-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;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.CCc1cc(C(C)(C)C)cc(COC)c1C=O
InChIInChI=1S/C40H38N4O2.C15H22O2.C3H6O2/c1-39(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;1-6-11-7-13(15(2,3)4)8-12(10-17-5)14(11)9-16;1-2-3(4)5/h7-22,41-42,45-46H,1-6H3;7-9H,6,10H2,1-5H3;2H2,1H3,(H,4,5)
InChIKeyYKFQCENDFDEHSD-UHFFFAOYSA-N
XLogP14.10
TPSA161.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.19
LogP ≤ 514.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;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-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;propanoic acid (CID 137163190) 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-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;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-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;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-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;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.CCc1cc(C(C)(C)C)cc(COC)c1C=O.
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-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;propanoic acid?
The InChIKey is YKFQCENDFDEHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N4O2.C15H22O2.C3H6O2/c1-39(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;1-6-11-7-13(15(2,3)4)8-12(10-17-5)14(11)9-16;1-2-3(4)5/h7-22,41-42,45-46H,1-6H3;7-9H,6,10H2,1-5H3;2H2,1H3,(H,4,5).
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-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;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-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;propanoic acid has a molecular weight of 915.19 g/mol, XLogP of 14.10, 9 rotatable bonds, 5 hydrogen bond donors, and 7 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-tert-butyl-2-ethyl-6-(methoxymethyl)benzaldehyde;propanoic acid is sourced from PubChem (CID 137163190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).