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1,3-Pyrenediamine

CAT: 0572-TRC-P989300-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P989300-25MGSize:25 mg
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CAS Number
92821-64-2
Synonyms
1,3-Diaminopyrene
Hazard Statement
No Data Available
Smiles
Nc1cc(N)c2ccc3cccc4ccc1c2c34
Molecular Formula
C16H12N2
Molecular Weight
232.28
Shipping Conditions
Room Temperature

Chemical Information

1,3-Diaminopyrene
CAS Number92821-64-2
PubChem CID13262724
IUPAC Namepyrene-1,3-diamine
Molecular FormulaC16H12N2
Molecular Weight232.28
XLogP3.6
Topological Polar Surface Area52
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count18
Formal Charge0
Complexity301
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=C(C(=C43)C=C2)N)N
InChI
InChI=1S/C16H12N2/c17-13-8-14(18)12-7-5-10-3-1-2-9-4-6-11(13)16(12)15(9)10/h1-8H,17-18H2
InChIKey
WOFKFNZIJZWWPZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Diaminopyrene
CAS: 92821-64-2
CID: 13262724
Formula: C16H12N2
MW: 232.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight232.28
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass232.100048391
Monoisotopic Mass232.100048391
Topological Polar Surface Area52 Ų
Heavy Atom Count18
Formal Charge0
Complexity301
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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