Dibenzo (a, i) pyrene

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CAS Number

189-55-9

MDL Number

MFCD00055882

Purity

98%

Smiles

C12=CC3=CC=C4C(C5=C6C(C=CC=C6)=C4)=C3C(C=C5)=C1C=CC=C2

Chemical Information

Dibenzo(a,i)pyrene

Dibenzo[a,i]pyrene can cause cancer according to an independent committee of scientific and health experts.

CAS Number	189-55-9
PubChem CID	9106
IUPAC Name	hexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20(24),21-dodecaene
Molecular Formula	C24H14
Molecular Weight	302.4
XLogP	7.3
Topological Polar Surface Area	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Heavy Atom Count	24
Formal Charge	0
Complexity	436

SMILES

C1=CC=C2C3=C4C(=CC2=C1)C=CC5=CC6=CC=CC=C6C(=C54)C=C3

InChI

InChI=1S/C24H14/c1-3-7-19-15(5-1)13-17-9-10-18-14-16-6-2-4-8-20(16)22-12-11-21(19)23(17)24(18)22/h1-14H

InChIKey

TUGYIJVAYAHHHM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 189-55-9

CID: 9106

Formula: C24H14

MW: 302.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	302.4
XLogP3	7.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Exact Mass	302.109550447
Monoisotopic Mass	302.109550447
Topological Polar Surface Area	0 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	436
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