3,6-ditert-butylphenanthrene-1,2-dione

C22H24O2 — CID 141171642

IUPAC3,6-ditert-butylphenanthrene-1,2-dione
SMILESCC(C)(C)C1=Cc2c(ccc3ccc(C(C)(C)C)cc23)C(=O)C1=O
InChIInChI=1S/C22H24O2/c1-21(2,3)14-9-7-13-8-10-15-17(16(13)11-14)12-18(22(4,5)6)20(24)19(15)23/h7-12H,1-6H3
InChIKeyMOZSFZTXBWIZFJ-UHFFFAOYSA-N
MW320.43 g/mol
LogP5.33
Rot. Bonds

About 3,6-ditert-butylphenanthrene-1,2-dione

3,6-ditert-butylphenanthrene-1,2-dione (PubChem CID 141171642) has the molecular formula C22H24O2 and a molecular weight of 320.43 g/mol. Its IUPAC name is 3,6-ditert-butylphenanthrene-1,2-dione.

Molecular Properties

Compound Name3,6-ditert-butylphenanthrene-1,2-dione
PubChem CID141171642
Molecular FormulaC22H24O2
Molecular Weight320.43 g/mol
Exact Mass320.18
IUPAC Name3,6-ditert-butylphenanthrene-1,2-dione
SMILESCC(C)(C)C1=Cc2c(ccc3ccc(C(C)(C)C)cc23)C(=O)C1=O
InChIInChI=1S/C22H24O2/c1-21(2,3)14-9-7-13-8-10-15-17(16(13)11-14)12-18(22(4,5)6)20(24)19(15)23/h7-12H,1-6H3
InChIKeyMOZSFZTXBWIZFJ-UHFFFAOYSA-N
XLogP5.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.43
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3,6-ditert-butylphenanthrene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,7-ditert-butyl-9-(2,7-ditert-butylphenanthren-9-yl)phenanthrene
CID 123877985
2,6-ditert-butylanthracene
CID 15740416
sodium 3,7-ditert-butylnaphthalene-1-sulfonate
CID 23661870
3,7-ditert-butyldibenzothiophene;2,7-ditert-butyl-9,10-dihydrophenanthrene;3,6-ditert-butylfluoren-9-one;3,6-ditert-butylphenanthrene
CID 161375603
8-tert-butyl-10-ethynylbenzo[b]fluoren-11-one
CID 101126011
2,7-ditert-butylnaphthalene-1-sulfonic acid
CID 14761
(3,7-ditert-butylnaphthalen-1-yl)boronic acid
CID 58068101
1,7-ditert-butylnaphthalene
CID 59350345
2,10-ditert-butyltetraphenylene
CID 159208403
3,9-ditert-butylindeno[1,2-b]fluorene-6,12-dione
CID 11784207
7-tert-butyl-2-hydroxynaphthalene-1-carboxylic acid
CID 19606931
7-tert-butylnaphthalene-1-carboxylic acid
CID 130352675

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butylphenanthrene-1,2-dione?
The IUPAC name of 3,6-ditert-butylphenanthrene-1,2-dione (CID 141171642) is 3,6-ditert-butylphenanthrene-1,2-dione.
What is the SMILES notation for 3,6-ditert-butylphenanthrene-1,2-dione?
The canonical SMILES for 3,6-ditert-butylphenanthrene-1,2-dione is CC(C)(C)C1=Cc2c(ccc3ccc(C(C)(C)C)cc23)C(=O)C1=O.
What is the InChIKey of 3,6-ditert-butylphenanthrene-1,2-dione?
The InChIKey is MOZSFZTXBWIZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O2/c1-21(2,3)14-9-7-13-8-10-15-17(16(13)11-14)12-18(22(4,5)6)20(24)19(15)23/h7-12H,1-6H3.
What are the key properties of 3,6-ditert-butylphenanthrene-1,2-dione?
3,6-ditert-butylphenanthrene-1,2-dione has a molecular weight of 320.43 g/mol, XLogP of 5.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butylphenanthrene-1,2-dione is sourced from PubChem (CID 141171642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).