Bianthrone

CAT: 0127-OR11125-02Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR11125-02Size:1 g

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CAS Number

434-85-5

MDL Number

MFCD00001238

Purity

>95.0%

Smiles

O=C1c2ccccc2C (=C3c4ccccc4C (=O) c5ccccc35) c6ccccc16

Chemical Information

Bianthrone

bianthrone has been reported in Senna longiracemosa, Psorospermum febrifugum, and Aspergillus alliaceus with data available.

CAS Number	434-85-5
PubChem CID	67948
IUPAC Name	10-(10-oxoanthracen-9-ylidene)anthracen-9-one
Molecular Formula	C28H16O2
Molecular Weight	384.4
XLogP	5.7
Topological Polar Surface Area	34.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	30
Formal Charge	0
Complexity	630

SMILES

C1=CC=C2C(=C1)C(=C3C4=CC=CC=C4C(=O)C5=CC=CC=C53)C6=CC=CC=C6C2=O

InChI

InChI=1S/C28H16O2/c29-27-21-13-5-1-9-17(21)25(18-10-2-6-14-22(18)27)26-19-11-3-7-15-23(19)28(30)24-16-8-4-12-20(24)26/h1-16H

InChIKey

MGRRGKWPEVFJSH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 434-85-5

CID: 67948

Formula: C28H16O2

MW: 384.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	384.4
XLogP3	5.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	384.115029749
Monoisotopic Mass	384.115029749
Topological Polar Surface Area	34.1 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	630
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1078505-01	Bianthronyl

Catalog	Name
GTR19156892-01	Bianthrone
HY-N12276-01	(±) -Emodin bianthrone
M39336	Emodin bianthrone
MBS5821656	(+/-)-Emodin bianthrone
MBS5824368	cis-Emodin bianthrone
AB2765	Trans-Emodin bianthrone
GTR19243120-01	Cis-Emodin-physcion bianthrone
GTR19243119-01	Trans-Emodin-physcion bianthrone