1,6-Dimethylchrysene

CAT: 0572-TRC-D471750-25MGSize: 25 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-D471750-25MGSize:25 mg

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CAS Number

117022-39-6

Hazard Statement

No Data Available

Smiles

Cc1cccc2c1ccc3c4ccccc4c(C)cc23

Molecular Formula

C20 H16

Molecular Weight

256.341

InChI

InChI=1S/C20H16/c1-13-6-5-9-18-16(13)10-11-19-17-8-4-3-7-15(17)14(2)12-20(18)19/h3-12H,1-2H3

Chemical Information

Chrysene, 1,6-dimethyl-

CAS Number	117022-39-6
PubChem CID	190804
IUPAC Name	1,6-dimethylchrysene
Molecular Formula	C20H16
Molecular Weight	256.3
XLogP	6.4
Topological Polar Surface Area	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Heavy Atom Count	20
Formal Charge	0
Complexity	346

SMILES

CC1=C2C=CC3=C(C2=CC=C1)C=C(C4=CC=CC=C34)C

InChI

InChI=1S/C20H16/c1-13-6-5-9-18-16(13)10-11-19-17-8-4-3-7-15(17)14(2)12-20(18)19/h3-12H,1-2H3

InChIKey

AZEOIWPUGZKNOI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 117022-39-6

CID: 190804

Formula: C20H16

MW: 256.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	256.3
XLogP3	6.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Exact Mass	256.125200510
Monoisotopic Mass	256.125200510
Topological Polar Surface Area	0 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	346
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