6-(3,5-ditert-butyl-4-hydroxyphenyl)benzo[a]phenazin-5-ol

C30H30N2O2 — CID 170895271

IUPAC6-(3,5-ditert-butyl-4-hydroxyphenyl)benzo[a]phenazin-5-ol
SMILESCC(C)(C)c1cc(-c2c(O)c3ccccc3c3nc4ccccc4nc23)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H30N2O2/c1-29(2,3)20-15-17(16-21(28(20)34)30(4,5)6)24-26-25(18-11-7-8-12-19(18)27(24)33)31-22-13-9-10-14-23(22)32-26/h7-16,33-34H,1-6H3
InChIKeyPUSZUSWSVGWDRP-UHFFFAOYSA-N
MW450.58 g/mol
LogP7.61
Rot. Bonds1

About 6-(3,5-ditert-butyl-4-hydroxyphenyl)benzo[a]phenazin-5-ol

6-(3,5-ditert-butyl-4-hydroxyphenyl)benzo[a]phenazin-5-ol (PubChem CID 170895271) has the molecular formula C30H30N2O2 and a molecular weight of 450.58 g/mol. Its IUPAC name is 6-(3,5-ditert-butyl-4-hydroxyphenyl)benzo[a]phenazin-5-ol.

Molecular Properties

Compound Name6-(3,5-ditert-butyl-4-hydroxyphenyl)benzo[a]phenazin-5-ol
PubChem CID170895271
Molecular FormulaC30H30N2O2
Molecular Weight450.58 g/mol
Exact Mass450.23
IUPAC Name6-(3,5-ditert-butyl-4-hydroxyphenyl)benzo[a]phenazin-5-ol
SMILESCC(C)(C)c1cc(-c2c(O)c3ccccc3c3nc4ccccc4nc23)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H30N2O2/c1-29(2,3)20-15-17(16-21(28(20)34)30(4,5)6)24-26-25(18-11-7-8-12-19(18)27(24)33)31-22-13-9-10-14-23(22)32-26/h7-16,33-34H,1-6H3
InChIKeyPUSZUSWSVGWDRP-UHFFFAOYSA-N
XLogP7.61
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 6-(3,5-ditert-butyl-4-hydroxyphenyl)benzo[a]phenazin-5-ol?
The IUPAC name of 6-(3,5-ditert-butyl-4-hydroxyphenyl)benzo[a]phenazin-5-ol (CID 170895271) is 6-(3,5-ditert-butyl-4-hydroxyphenyl)benzo[a]phenazin-5-ol.
What is the SMILES notation for 6-(3,5-ditert-butyl-4-hydroxyphenyl)benzo[a]phenazin-5-ol?
The canonical SMILES for 6-(3,5-ditert-butyl-4-hydroxyphenyl)benzo[a]phenazin-5-ol is CC(C)(C)c1cc(-c2c(O)c3ccccc3c3nc4ccccc4nc23)cc(C(C)(C)C)c1O.
What is the InChIKey of 6-(3,5-ditert-butyl-4-hydroxyphenyl)benzo[a]phenazin-5-ol?
The InChIKey is PUSZUSWSVGWDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O2/c1-29(2,3)20-15-17(16-21(28(20)34)30(4,5)6)24-26-25(18-11-7-8-12-19(18)27(24)33)31-22-13-9-10-14-23(22)32-26/h7-16,33-34H,1-6H3.
What are the key properties of 6-(3,5-ditert-butyl-4-hydroxyphenyl)benzo[a]phenazin-5-ol?
6-(3,5-ditert-butyl-4-hydroxyphenyl)benzo[a]phenazin-5-ol has a molecular weight of 450.58 g/mol, XLogP of 7.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-ditert-butyl-4-hydroxyphenyl)benzo[a]phenazin-5-ol is sourced from PubChem (CID 170895271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).