11-butyl-2,7-dihydroxybenzo[b]triphenylene-9,14-dione

C26H20O4 — CID 11728987

IUPAC11-butyl-2,7-dihydroxybenzo[b]triphenylene-9,14-dione
SMILESCCCCc1ccc2c(c1)C(=O)c1c(c3cc(O)ccc3c3ccc(O)cc13)C2=O
InChIInChI=1S/C26H20O4/c1-2-3-4-14-5-8-19-22(11-14)26(30)24-21-13-16(28)7-10-18(21)17-9-6-15(27)12-20(17)23(24)25(19)29/h5-13,27-28H,2-4H2,1H3
InChIKeyOBSKYSLNCZONGS-UHFFFAOYSA-N
MW396.44 g/mol
LogP5.52
Rot. Bonds3

About 11-butyl-2,7-dihydroxybenzo[b]triphenylene-9,14-dione

11-butyl-2,7-dihydroxybenzo[b]triphenylene-9,14-dione (PubChem CID 11728987) has the molecular formula C26H20O4 and a molecular weight of 396.44 g/mol. Its IUPAC name is 11-butyl-2,7-dihydroxybenzo[b]triphenylene-9,14-dione.

Molecular Properties

Compound Name11-butyl-2,7-dihydroxybenzo[b]triphenylene-9,14-dione
PubChem CID11728987
Molecular FormulaC26H20O4
Molecular Weight396.44 g/mol
Exact Mass396.14
IUPAC Name11-butyl-2,7-dihydroxybenzo[b]triphenylene-9,14-dione
SMILESCCCCc1ccc2c(c1)C(=O)c1c(c3cc(O)ccc3c3ccc(O)cc13)C2=O
InChIInChI=1S/C26H20O4/c1-2-3-4-14-5-8-19-22(11-14)26(30)24-21-13-16(28)7-10-18(21)17-9-6-15(27)12-20(17)23(24)25(19)29/h5-13,27-28H,2-4H2,1H3
InChIKeyOBSKYSLNCZONGS-UHFFFAOYSA-N
XLogP5.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,6-Dihydroxyanthraquinone
CID 6776
Hypericin
CID 3663
Pamoic Acid
CID 8546
Resistomycin
CID 135430323
Diospyrin
CID 308140
2-Hydroxyanthraquinone
CID 11796
Ahpn
CID 135411
6-Hydroxy-2-naphthoic acid
CID 85557
Sennidin A
CID 92826
C.I. Vat Green 1
CID 31410
6-Benzoyl-2-naphthol
CID 93271
Dehydrorabelomycin
CID 443801

Frequently Asked Questions

What is the IUPAC name of 11-butyl-2,7-dihydroxybenzo[b]triphenylene-9,14-dione?
The IUPAC name of 11-butyl-2,7-dihydroxybenzo[b]triphenylene-9,14-dione (CID 11728987) is 11-butyl-2,7-dihydroxybenzo[b]triphenylene-9,14-dione.
What is the SMILES notation for 11-butyl-2,7-dihydroxybenzo[b]triphenylene-9,14-dione?
The canonical SMILES for 11-butyl-2,7-dihydroxybenzo[b]triphenylene-9,14-dione is CCCCc1ccc2c(c1)C(=O)c1c(c3cc(O)ccc3c3ccc(O)cc13)C2=O.
What is the InChIKey of 11-butyl-2,7-dihydroxybenzo[b]triphenylene-9,14-dione?
The InChIKey is OBSKYSLNCZONGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O4/c1-2-3-4-14-5-8-19-22(11-14)26(30)24-21-13-16(28)7-10-18(21)17-9-6-15(27)12-20(17)23(24)25(19)29/h5-13,27-28H,2-4H2,1H3.
What are the key properties of 11-butyl-2,7-dihydroxybenzo[b]triphenylene-9,14-dione?
11-butyl-2,7-dihydroxybenzo[b]triphenylene-9,14-dione has a molecular weight of 396.44 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-butyl-2,7-dihydroxybenzo[b]triphenylene-9,14-dione is sourced from PubChem (CID 11728987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).