Pentaphene

CAT: 0127-OR1071227-02Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1071227-02Size:100 mg

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CAS Number

222-93-5

MDL Number

MFCD00215866

Purity

95%

Smiles

C12=CC3=CC=C4C(C=C5C(C=CC=C5)=C4)=C3C=C1C=CC=C2

Chemical Information

Pentaphene

Pentaphene is an ortho-fused polycyclic arene.

CAS Number	222-93-5
PubChem CID	519935
IUPAC Name	pentaphene
Molecular Formula	C22H14
Molecular Weight	278.3
XLogP	6.7
Topological Polar Surface Area	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Heavy Atom Count	22
Formal Charge	0
Complexity	361

SMILES

C1=CC=C2C=C3C(=CC2=C1)C=CC4=CC5=CC=CC=C5C=C43

InChI

InChI=1S/C22H14/c1-3-7-17-13-21-19(11-15(17)5-1)9-10-20-12-16-6-2-4-8-18(16)14-22(20)21/h1-14H

InChIKey

JQQSUOJIMKJQHS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 222-93-5

CID: 519935

Formula: C22H14

MW: 278.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	278.3
XLogP3	6.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Exact Mass	278.109550447
Monoisotopic Mass	278.109550447
Topological Polar Surface Area	0 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	361
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
OR94220-01	Pentacene
OR1079009-01	1,4-Pentadiene
OR1078513-01	1,2-Pentadiene
OR1077796	Dibenzo[a, l]pentacene
OR96501-01	Pentacene-6,13-dione
OR1078994-01	2-Methyl-1,4-pentadiene
OR1101509	3-Methyl-1,3-Pentadiene
OR1078433-01	Cis-1,3-Pentadiene (stabilized with TBC)
OR1022548-01	2,4-Dimethyl-1,3-pentadiene
OR1078283-01	Trans-1,3-Pentadiene (stabilized with TBC)

Catalog	Name
FA143390-01	Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione
TRC-D079025-250MG	16,17-Dimethoxyanthra[9,1,2-cde]-benzo[rst]pentaphene-5,10-dione