(8-benzoylthianthren-2-yl)-phenylmethanone

C26H16O2S2 — CID 19906753

IUPAC(8-benzoylthianthren-2-yl)-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc2c(c1)Sc1cc(C(=O)c3ccccc3)ccc1S2
InChIInChI=1S/C26H16O2S2/c27-25(17-7-3-1-4-8-17)19-11-13-21-23(15-19)30-24-16-20(12-14-22(24)29-21)26(28)18-9-5-2-6-10-18/h1-16H
InChIKeyNXZATSSEBBDPLS-UHFFFAOYSA-N
MW424.55 g/mol
LogP6.76
Rot. Bonds4

About (8-benzoylthianthren-2-yl)-phenylmethanone

(8-benzoylthianthren-2-yl)-phenylmethanone (PubChem CID 19906753) has the molecular formula C26H16O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is (8-benzoylthianthren-2-yl)-phenylmethanone.

Molecular Properties

Compound Name(8-benzoylthianthren-2-yl)-phenylmethanone
PubChem CID19906753
Molecular FormulaC26H16O2S2
Molecular Weight424.55 g/mol
Exact Mass424.06
IUPAC Name(8-benzoylthianthren-2-yl)-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc2c(c1)Sc1cc(C(=O)c3ccccc3)ccc1S2
InChIInChI=1S/C26H16O2S2/c27-25(17-7-3-1-4-8-17)19-11-13-21-23(15-19)30-24-16-20(12-14-22(24)29-21)26(28)18-9-5-2-6-10-18/h1-16H
InChIKeyNXZATSSEBBDPLS-UHFFFAOYSA-N
XLogP6.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

thianthrene-2,7-dicarboxylic acid;hydrochloride
CID 175394841
thianthrene-2-carbonyl chloride
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diphenylmethanone
CID 3102
(7-amino-10-methylphenothiazin-3-yl)-phenylmethanone
CID 44968124
diphenylmethanone;gold
CID 174931146
disodium;diphenylmethanone
CID 19380838
cobalt(2+);diphenylmethanone
CID 19033779
bis(diphenylmethanone);dihydrochloride
CID 69107757
(3-benzoylphenyl)-phenylmethanone;ethane
CID 145125865
[3-(4-phenylbenzoyl)phenyl]-(4-phenylphenyl)methanone
CID 19009361
naphthalen-2-yl(phenyl)(113C)methanone
CID 101359138
diphenylmethanone;10H-phenothiazine
CID 175143888

Frequently Asked Questions

What is the IUPAC name of (8-benzoylthianthren-2-yl)-phenylmethanone?
The IUPAC name of (8-benzoylthianthren-2-yl)-phenylmethanone (CID 19906753) is (8-benzoylthianthren-2-yl)-phenylmethanone.
What is the SMILES notation for (8-benzoylthianthren-2-yl)-phenylmethanone?
The canonical SMILES for (8-benzoylthianthren-2-yl)-phenylmethanone is O=C(c1ccccc1)c1ccc2c(c1)Sc1cc(C(=O)c3ccccc3)ccc1S2.
What is the InChIKey of (8-benzoylthianthren-2-yl)-phenylmethanone?
The InChIKey is NXZATSSEBBDPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16O2S2/c27-25(17-7-3-1-4-8-17)19-11-13-21-23(15-19)30-24-16-20(12-14-22(24)29-21)26(28)18-9-5-2-6-10-18/h1-16H.
What are the key properties of (8-benzoylthianthren-2-yl)-phenylmethanone?
(8-benzoylthianthren-2-yl)-phenylmethanone has a molecular weight of 424.55 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzoylthianthren-2-yl)-phenylmethanone is sourced from PubChem (CID 19906753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).