4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-1,10-phenanthrolin-2-yl]phenol

C32H32N2O2 — CID 135961655

IUPAC4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-1,10-phenanthrolin-2-yl]phenol
SMILESCC(C)(C)c1ccc(O)c(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)ccc5O)nc4c3n2)c1
InChIInChI=1S/C32H32N2O2/c1-31(2,3)21-11-15-27(35)23(17-21)25-13-9-19-7-8-20-10-14-26(34-30(20)29(19)33-25)24-18-22(32(4,5)6)12-16-28(24)36/h7-18,35-36H,1-6H3
InChIKeyAVDMEDJYTRSOKM-UHFFFAOYSA-N
MW476.62 g/mol
LogP8.12
Rot. Bonds2

About 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-1,10-phenanthrolin-2-yl]phenol

4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-1,10-phenanthrolin-2-yl]phenol (PubChem CID 135961655) has the molecular formula C32H32N2O2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-1,10-phenanthrolin-2-yl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-1,10-phenanthrolin-2-yl]phenol
PubChem CID135961655
Molecular FormulaC32H32N2O2
Molecular Weight476.62 g/mol
Exact Mass476.25
IUPAC Name4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-1,10-phenanthrolin-2-yl]phenol
SMILESCC(C)(C)c1ccc(O)c(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)ccc5O)nc4c3n2)c1
InChIInChI=1S/C32H32N2O2/c1-31(2,3)21-11-15-27(35)23(17-21)25-13-9-19-7-8-20-10-14-26(34-30(20)29(19)33-25)24-18-22(32(4,5)6)12-16-28(24)36/h7-18,35-36H,1-6H3
InChIKeyAVDMEDJYTRSOKM-UHFFFAOYSA-N
XLogP8.12
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydroxyphenyl)-1,10-phenanthrolin-2-yl]phenol?
The IUPAC name of 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-1,10-phenanthrolin-2-yl]phenol (CID 135961655) is 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-1,10-phenanthrolin-2-yl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-1,10-phenanthrolin-2-yl]phenol?
The canonical SMILES for 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-1,10-phenanthrolin-2-yl]phenol is CC(C)(C)c1ccc(O)c(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)ccc5O)nc4c3n2)c1.
What is the InChIKey of 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-1,10-phenanthrolin-2-yl]phenol?
The InChIKey is AVDMEDJYTRSOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O2/c1-31(2,3)21-11-15-27(35)23(17-21)25-13-9-19-7-8-20-10-14-26(34-30(20)29(19)33-25)24-18-22(32(4,5)6)12-16-28(24)36/h7-18,35-36H,1-6H3.
What are the key properties of 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-1,10-phenanthrolin-2-yl]phenol?
4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-1,10-phenanthrolin-2-yl]phenol has a molecular weight of 476.62 g/mol, XLogP of 8.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-1,10-phenanthrolin-2-yl]phenol is sourced from PubChem (CID 135961655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).