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

C41H38N4O2 — CID 140549434

IUPAC4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol
SMILESCC(C)(C)c1cc(-c2ccccn2)c(O)c(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6ccc[nH]6)c5O)nc4c3n2)c1
InChIInChI=1S/C41H38N4O2/c1-40(2,3)26-20-28(32-10-7-8-18-42-32)38(46)30(22-26)34-16-14-24-12-13-25-15-17-35(45-37(25)36(24)44-34)31-23-27(41(4,5)6)21-29(39(31)47)33-11-9-19-43-33/h7-23,43,46-47H,1-6H3
InChIKeyZHIDUVYRFDLXSI-UHFFFAOYSA-N
MW618.78 g/mol
LogP10.18
Rot. Bonds4

About 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

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 (PubChem CID 140549434) has the molecular formula C41H38N4O2 and a molecular weight of 618.78 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-(1H-pyrrol-2-yl)phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol
PubChem CID140549434
Molecular FormulaC41H38N4O2
Molecular Weight618.78 g/mol
Exact Mass618.30
IUPAC Name4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol
SMILESCC(C)(C)c1cc(-c2ccccn2)c(O)c(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6ccc[nH]6)c5O)nc4c3n2)c1
InChIInChI=1S/C41H38N4O2/c1-40(2,3)26-20-28(32-10-7-8-18-42-32)38(46)30(22-26)34-16-14-24-12-13-25-15-17-35(45-37(25)36(24)44-34)31-23-27(41(4,5)6)21-29(39(31)47)33-11-9-19-43-33/h7-23,43,46-47H,1-6H3
InChIKeyZHIDUVYRFDLXSI-UHFFFAOYSA-N
XLogP10.18
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 510.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-pyridin-2-ylphenol
CID 135961661
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
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;3,5-dibromobenzaldehyde;4,18-ditert-butyl-11-(3,5-dibromophenyl)-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;propanoic acid
CID 161267087
2-[5-tert-butyl-2-(4-tert-butyl-2-pyridin-2-ylphenyl)phenyl]pyridine
CID 155908951
2-(4-tert-butyl-1H-pyrrol-2-yl)-6-(1H-pyrrol-2-yl)phenol
CID 142524653
4-tert-butyl-2-[9-(3-tert-butyl-5-thiophen-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-thiophen-2-ylphenol
CID 145474627
3-pyridin-2-yl-2-(1H-pyrrol-2-yl)quinoline
CID 140974379
3,6-ditert-butyl-1-[6-(2H-isoindol-1-yl)-2-pyridinyl]-8-pyridin-2-yl-9H-carbazole
CID 140902473
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

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-(1H-pyrrol-2-yl)phenol?
The IUPAC name of 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) is 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.
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-(1H-pyrrol-2-yl)phenol?
The canonical SMILES for 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 is CC(C)(C)c1cc(-c2ccccn2)c(O)c(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6ccc[nH]6)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-(1H-pyrrol-2-yl)phenol?
The InChIKey is ZHIDUVYRFDLXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N4O2/c1-40(2,3)26-20-28(32-10-7-8-18-42-32)38(46)30(22-26)34-16-14-24-12-13-25-15-17-35(45-37(25)36(24)44-34)31-23-27(41(4,5)6)21-29(39(31)47)33-11-9-19-43-33/h7-23,43,46-47H,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-(1H-pyrrol-2-yl)phenol?
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 has a molecular weight of 618.78 g/mol, XLogP of 10.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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-(1H-pyrrol-2-yl)phenol is sourced from PubChem (CID 140549434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).