4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol

C42H38N4O2 — CID 135961661

IUPAC4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol
SMILESCC(C)(C)c1cc(-c2ccccn2)c(O)c(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6ccccn6)c5O)nc4c3n2)c1
InChIInChI=1S/C42H38N4O2/c1-41(2,3)27-21-29(33-11-7-9-19-43-33)39(47)31(23-27)35-17-15-25-13-14-26-16-18-36(46-38(26)37(25)45-35)32-24-28(42(4,5)6)22-30(40(32)48)34-12-8-10-20-44-34/h7-24,47-48H,1-6H3
InChIKeyUCUNCEHETYSVSW-UHFFFAOYSA-N
MW630.79 g/mol
LogP10.25
Rot. Bonds4

About 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol

4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol (PubChem CID 135961661) has the molecular formula C42H38N4O2 and a molecular weight of 630.79 g/mol. Its IUPAC name is 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol.

Molecular Properties

Compound Name4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol
PubChem CID135961661
Molecular FormulaC42H38N4O2
Molecular Weight630.79 g/mol
Exact Mass630.30
IUPAC Name4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol
SMILESCC(C)(C)c1cc(-c2ccccn2)c(O)c(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6ccccn6)c5O)nc4c3n2)c1
InChIInChI=1S/C42H38N4O2/c1-41(2,3)27-21-29(33-11-7-9-19-43-33)39(47)31(23-27)35-17-15-25-13-14-26-16-18-36(46-38(26)37(25)45-35)32-24-28(42(4,5)6)22-30(40(32)48)34-12-8-10-20-44-34/h7-24,47-48H,1-6H3
InChIKeyUCUNCEHETYSVSW-UHFFFAOYSA-N
XLogP10.25
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 510.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol
CID 140549434
4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-(1,2-dihydropyridin-6-yl)phenol
CID 136601031
2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-2-pyridinyl]-2-pyridinyl]-4-methyl-6-pyridin-2-ylphenol
CID 145474640
4-tert-butyl-2-[9-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-1,10-phenanthrolin-2-yl]-6-(5-tert-butyl-2-hydroxyphenyl)phenol
CID 135961667
4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrazin-2-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrazin-2-ylphenol
CID 140549433
2-[5-tert-butyl-2-(4-tert-butyl-2-pyridin-2-ylphenyl)phenyl]pyridine
CID 155908951
4-tert-butyl-2-[9-(3-tert-butyl-5-thiophen-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-thiophen-2-ylphenol
CID 145474627
2,9-bis(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-1,10-phenanthroline;4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-thiophen-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-thiophen-2-ylphenol;methane
CID 158010067
2-phenyl-9-(4-pyridin-2-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 171732044
2-(5-tert-butyl-3-fluoro-2-methylphenyl)pyridine
CID 164927236
4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pyridin-2-ylphenol;nickel
CID 135451855
3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-pyridin-2-yl-9H-carbazole
CID 140902252

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol?
The IUPAC name of 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol (CID 135961661) is 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol.
What is the SMILES notation for 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol?
The canonical SMILES for 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol is CC(C)(C)c1cc(-c2ccccn2)c(O)c(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6ccccn6)c5O)nc4c3n2)c1.
What is the InChIKey of 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol?
The InChIKey is UCUNCEHETYSVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N4O2/c1-41(2,3)27-21-29(33-11-7-9-19-43-33)39(47)31(23-27)35-17-15-25-13-14-26-16-18-36(46-38(26)37(25)45-35)32-24-28(42(4,5)6)22-30(40(32)48)34-12-8-10-20-44-34/h7-24,47-48H,1-6H3.
What are the key properties of 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol?
4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol has a molecular weight of 630.79 g/mol, XLogP of 10.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol is sourced from PubChem (CID 135961661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).