3-tert-butyl-2H-naphthalen-2-ide-1,4-dione;rhenium

C14H13O2Re- — CID 59117699

IUPAC3-tert-butyl-2H-naphthalen-2-ide-1,4-dione;rhenium
SMILESCC(C)(C)C1=[C-]C(=O)c2ccccc2C1=O.[Re]
InChIInChI=1S/C14H13O2.Re/c1-14(2,3)11-8-12(15)9-6-4-5-7-10(9)13(11)16;/h4-7H,1-3H3;/q-1;
InChIKeyVHTFIDWOWUZRRR-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.84
Rot. Bonds

About 3-tert-butyl-2H-naphthalen-2-ide-1,4-dione;rhenium

3-tert-butyl-2H-naphthalen-2-ide-1,4-dione;rhenium (PubChem CID 59117699) has the molecular formula C14H13O2Re- and a molecular weight of 399.46 g/mol. Its IUPAC name is 3-tert-butyl-2H-naphthalen-2-ide-1,4-dione;rhenium.

Molecular Properties

Compound Name3-tert-butyl-2H-naphthalen-2-ide-1,4-dione;rhenium
PubChem CID59117699
Molecular FormulaC14H13O2Re-
Molecular Weight399.46 g/mol
Exact Mass400.05
IUPAC Name3-tert-butyl-2H-naphthalen-2-ide-1,4-dione;rhenium
SMILESCC(C)(C)C1=[C-]C(=O)c2ccccc2C1=O.[Re]
InChIInChI=1S/C14H13O2.Re/c1-14(2,3)11-8-12(15)9-6-4-5-7-10(9)13(11)16;/h4-7H,1-3H3;/q-1;
InChIKeyVHTFIDWOWUZRRR-UHFFFAOYSA-N
XLogP2.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-(methylamino)-2H-naphthalen-2-ide-1,4-dione;yttrium
CID 153492678
2,3-ditert-butylinden-1-one
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2,3-bis(4-tert-butylphenyl)anthracene-9,10-dione
CID 135067467
(4E)-2-tert-butyl-4-[(2E)-2-(3-tert-butyl-4-oxonaphthalen-1-ylidene)ethylidene]naphthalen-1-one
CID 58648706
3-(4-tert-butylphenyl)-2-(trifluoromethylsulfanyl)inden-1-one
CID 132849601
CID 67824005
CID 67824005
anthracene-9,10-dione;hydrofluoride
CID 172728823
CID 66807709
CID 66807709
lithium;anthracene-9,10-dione;hydride
CID 174683199
phenanthrene-9,10-dione
CID 6763
anthracene-9,10-dione;carbanide;ethane;yttrium
CID 165067148
anthracene-9,10-dione;propane
CID 162068050

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2H-naphthalen-2-ide-1,4-dione;rhenium?
The IUPAC name of 3-tert-butyl-2H-naphthalen-2-ide-1,4-dione;rhenium (CID 59117699) is 3-tert-butyl-2H-naphthalen-2-ide-1,4-dione;rhenium.
What is the SMILES notation for 3-tert-butyl-2H-naphthalen-2-ide-1,4-dione;rhenium?
The canonical SMILES for 3-tert-butyl-2H-naphthalen-2-ide-1,4-dione;rhenium is CC(C)(C)C1=[C-]C(=O)c2ccccc2C1=O.[Re].
What is the InChIKey of 3-tert-butyl-2H-naphthalen-2-ide-1,4-dione;rhenium?
The InChIKey is VHTFIDWOWUZRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13O2.Re/c1-14(2,3)11-8-12(15)9-6-4-5-7-10(9)13(11)16;/h4-7H,1-3H3;/q-1;.
What are the key properties of 3-tert-butyl-2H-naphthalen-2-ide-1,4-dione;rhenium?
3-tert-butyl-2H-naphthalen-2-ide-1,4-dione;rhenium has a molecular weight of 399.46 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2H-naphthalen-2-ide-1,4-dione;rhenium is sourced from PubChem (CID 59117699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).