2-(2,7-ditert-butylphenanthren-1-yl)cyclohexa-2,5-diene-1,4-dione

C28H28O2 — CID 57206677

IUPAC2-(2,7-ditert-butylphenanthren-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)c1ccc2c(ccc3c(C4=CC(=O)C=CC4=O)c(C(C)(C)C)ccc32)c1
InChIInChI=1S/C28H28O2/c1-27(2,3)18-8-11-20-17(15-18)7-10-22-21(20)12-13-24(28(4,5)6)26(22)23-16-19(29)9-14-25(23)30/h7-16H,1-6H3
InChIKeyNWMZJVIOWIBRHP-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.68
Rot. Bonds1

About 2-(2,7-ditert-butylphenanthren-1-yl)cyclohexa-2,5-diene-1,4-dione

2-(2,7-ditert-butylphenanthren-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 57206677) has the molecular formula C28H28O2 and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-(2,7-ditert-butylphenanthren-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(2,7-ditert-butylphenanthren-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID57206677
Molecular FormulaC28H28O2
Molecular Weight396.53 g/mol
Exact Mass396.21
IUPAC Name2-(2,7-ditert-butylphenanthren-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)c1ccc2c(ccc3c(C4=CC(=O)C=CC4=O)c(C(C)(C)C)ccc32)c1
InChIInChI=1S/C28H28O2/c1-27(2,3)18-8-11-20-17(15-18)7-10-22-21(20)12-13-24(28(4,5)6)26(22)23-16-19(29)9-14-25(23)30/h7-16H,1-6H3
InChIKeyNWMZJVIOWIBRHP-UHFFFAOYSA-N
XLogP6.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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 2-(2,7-ditert-butylphenanthren-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(2,7-ditert-butylphenanthren-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 57206677) is 2-(2,7-ditert-butylphenanthren-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(2,7-ditert-butylphenanthren-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(2,7-ditert-butylphenanthren-1-yl)cyclohexa-2,5-diene-1,4-dione is CC(C)(C)c1ccc2c(ccc3c(C4=CC(=O)C=CC4=O)c(C(C)(C)C)ccc32)c1.
What is the InChIKey of 2-(2,7-ditert-butylphenanthren-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is NWMZJVIOWIBRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O2/c1-27(2,3)18-8-11-20-17(15-18)7-10-22-21(20)12-13-24(28(4,5)6)26(22)23-16-19(29)9-14-25(23)30/h7-16H,1-6H3.
What are the key properties of 2-(2,7-ditert-butylphenanthren-1-yl)cyclohexa-2,5-diene-1,4-dione?
2-(2,7-ditert-butylphenanthren-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 396.53 g/mol, XLogP of 6.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-ditert-butylphenanthren-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 57206677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).