2-acetyl-7-(4-tert-butylphenyl)-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione

C36H42O3 — CID 118015841

IUPAC2-acetyl-7-(4-tert-butylphenyl)-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCC(=O)C1=C(C)CC2(C)CC3(C)Cc4c(-c5ccc(C(C)(C)C)cc5)ccc(C)c4C(=O)C3=C(C)C2(C)C1=O
InChIInChI=1S/C36H42O3/c1-20-11-16-26(24-12-14-25(15-13-24)33(5,6)7)27-18-34(8)19-35(9)17-21(2)28(23(4)37)32(39)36(35,10)22(3)30(34)31(38)29(20)27/h11-16H,17-19H2,1-10H3
InChIKeyALMCHUVBJXLLMH-UHFFFAOYSA-N
MW522.73 g/mol
LogP8.32
Rot. Bonds2

About 2-acetyl-7-(4-tert-butylphenyl)-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione

2-acetyl-7-(4-tert-butylphenyl)-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione (PubChem CID 118015841) has the molecular formula C36H42O3 and a molecular weight of 522.73 g/mol. Its IUPAC name is 2-acetyl-7-(4-tert-butylphenyl)-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione.

Molecular Properties

Compound Name2-acetyl-7-(4-tert-butylphenyl)-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione
PubChem CID118015841
Molecular FormulaC36H42O3
Molecular Weight522.73 g/mol
Exact Mass522.31
IUPAC Name2-acetyl-7-(4-tert-butylphenyl)-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCC(=O)C1=C(C)CC2(C)CC3(C)Cc4c(-c5ccc(C(C)(C)C)cc5)ccc(C)c4C(=O)C3=C(C)C2(C)C1=O
InChIInChI=1S/C36H42O3/c1-20-11-16-26(24-12-14-25(15-13-24)33(5,6)7)27-18-34(8)19-35(9)17-21(2)28(23(4)37)32(39)36(35,10)22(3)30(34)31(38)29(20)27/h11-16H,17-19H2,1-10H3
InChIKeyALMCHUVBJXLLMH-UHFFFAOYSA-N
XLogP8.32
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-7-(4-tert-butylphenyl)-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione?
The IUPAC name of 2-acetyl-7-(4-tert-butylphenyl)-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione (CID 118015841) is 2-acetyl-7-(4-tert-butylphenyl)-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione.
What is the SMILES notation for 2-acetyl-7-(4-tert-butylphenyl)-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione?
The canonical SMILES for 2-acetyl-7-(4-tert-butylphenyl)-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione is CC(=O)C1=C(C)CC2(C)CC3(C)Cc4c(-c5ccc(C(C)(C)C)cc5)ccc(C)c4C(=O)C3=C(C)C2(C)C1=O.
What is the InChIKey of 2-acetyl-7-(4-tert-butylphenyl)-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione?
The InChIKey is ALMCHUVBJXLLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O3/c1-20-11-16-26(24-12-14-25(15-13-24)33(5,6)7)27-18-34(8)19-35(9)17-21(2)28(23(4)37)32(39)36(35,10)22(3)30(34)31(38)29(20)27/h11-16H,17-19H2,1-10H3.
What are the key properties of 2-acetyl-7-(4-tert-butylphenyl)-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione?
2-acetyl-7-(4-tert-butylphenyl)-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione has a molecular weight of 522.73 g/mol, XLogP of 8.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-7-(4-tert-butylphenyl)-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione is sourced from PubChem (CID 118015841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).