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

C42H40N4O2 — CID 136601031

IUPAC4-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
SMILESCC(C)(C)c1cc(C2=CC=CCN2)c(O)c(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6ccccn6)c5O)nc4c3n2)c1
InChIInChI=1S/C42H40N4O2/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/h7-19,21-24,44,47-48H,20H2,1-6H3
InChIKeyDJDFPKVPGNEEJH-UHFFFAOYSA-N
MW632.81 g/mol
LogP9.69
Rot. Bonds4

About 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

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 (PubChem CID 136601031) has the molecular formula C42H40N4O2 and a molecular weight of 632.81 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-(1,2-dihydropyridin-6-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-(1,2-dihydropyridin-6-yl)phenol
PubChem CID136601031
Molecular FormulaC42H40N4O2
Molecular Weight632.81 g/mol
Exact Mass632.32
IUPAC Name4-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
SMILESCC(C)(C)c1cc(C2=CC=CCN2)c(O)c(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6ccccn6)c5O)nc4c3n2)c1
InChIInChI=1S/C42H40N4O2/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/h7-19,21-24,44,47-48H,20H2,1-6H3
InChIKeyDJDFPKVPGNEEJH-UHFFFAOYSA-N
XLogP9.69
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.81
LogP ≤ 59.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-(1,2-dihydropyridin-6-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-(1,2-dihydropyridin-6-yl)phenol (CID 136601031) is 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.
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-(1,2-dihydropyridin-6-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-(1,2-dihydropyridin-6-yl)phenol is CC(C)(C)c1cc(C2=CC=CCN2)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-(1,2-dihydropyridin-6-yl)phenol?
The InChIKey is DJDFPKVPGNEEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4O2/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/h7-19,21-24,44,47-48H,20H2,1-6H3.
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-(1,2-dihydropyridin-6-yl)phenol?
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 has a molecular weight of 632.81 g/mol, XLogP of 9.69, 4 rotatable bonds, 3 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-(1,2-dihydropyridin-6-yl)phenol is sourced from PubChem (CID 136601031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).