Vat Orange 3 - Technical

CAT: 0926-FV33617-01Size: 25 gDry Ice: NoHazardous: No

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CAT#:0926-FV33617-01Size:25 g

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CAS Number

4378-61-4

MDL Number

MFCD00059495

Smiles

C1=CC2=C (C=C3C4=C2C (=C1) C (=O) C5=CC (=C6C=CC=C (C6=C54) C3=O) Br) Br

Molecular Formula

C22H8Br2O2

Molecular Weight

464.11 g/mol

Controlled

Chemical Information

Pigment Red 168

CAS Number	4378-61-4
PubChem CID	78084
IUPAC Name	9,18-dibromohexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione
Molecular Formula	C22H8Br2O2
Molecular Weight	464.1
XLogP	6.5
Topological Polar Surface Area	34.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	26
Formal Charge	0
Complexity	607

SMILES

C1=CC2=C(C=C3C4=C2C(=C1)C(=O)C5=CC(=C6C=CC=C(C6=C54)C3=O)Br)Br

InChI

InChI=1S/C22H8Br2O2/c23-15-7-14-19-17-9(15)3-1-5-11(17)21(25)13-8-16(24)10-4-2-6-12(22(14)26)18(10)20(13)19/h1-8H

InChIKey

HTENFZMEHKCNMD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4378-61-4

CID: 78084

Formula: C22H8Br2O2

MW: 464.1

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	464.1
XLogP3	6.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	463.88706
Monoisotopic Mass	461.88910
Topological Polar Surface Area	34.1 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	607
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

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