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Ph-4PACz

CAT: 0127-OR1031733-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1031733-01Size:50 mg
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CAS Number
2814500-04-2
Purity
98%
Smiles
O=P(O)(CCCCN1C2=C(C3=C1C=CC(C4=CC=CC=C4)=C3)C=C(C5=CC=CC=C5)C=C2)O

Chemical Information

Ph-4PACz
CAS Number2814500-04-2
PubChem CID169550445
IUPAC Name4-(3,6-diphenylcarbazol-9-yl)butylphosphonic acid
Molecular FormulaC28H26NO3P
Molecular Weight455.5
XLogP5.4
Topological Polar Surface Area62.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity626
SMILES
C1=CC=C(C=C1)C2=CC3=C(C=C2)N(C4=C3C=C(C=C4)C5=CC=CC=C5)CCCCP(=O)(O)O
InChI
InChI=1S/C28H26NO3P/c30-33(31,32)18-8-7-17-29-27-15-13-23(21-9-3-1-4-10-21)19-25(27)26-20-24(14-16-28(26)29)22-11-5-2-6-12-22/h1-6,9-16,19-20H,7-8,17-18H2,(H2,30,31,32)
InChIKey
JUZXTPFZIJMYBS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ph-4PACz
CAS: 2814500-04-2
CID: 169550445
Formula: C28H26NO3P
MW: 455.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight455.5
XLogP35.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass455.16503069
Monoisotopic Mass455.16503069
Topological Polar Surface Area62.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity626
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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