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LE 135

CAT: 0926-FGA87783-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-FGA87783-03Size:100 mg
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CAS Number
155877-83-1
MDL Number
MFCD06798318
Smiles
CC1 (CCC (C2=CC3=C (C=C21) N=C (C4=CC=CC=C4N3C) C5=CC=C (C=C5) C (=O) O) (C) C) C
Molecular Formula
C29H30N2O2
Molecular Weight
438.56 g/mol
Controlled
Yes

Chemical Information

LE 135

4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,4]benzodiazepin-13-yl)benzoic acid is a dibenzodiazepine.

CAS Number155877-83-1
PubChem CID10410894
IUPAC Name4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,4]benzodiazepin-13-yl)benzoic acid
Molecular FormulaC29H30N2O2
Molecular Weight438.6
XLogP7.4
Topological Polar Surface Area52.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count33
Formal Charge0
Complexity778
SMILES
CC1(CCC(C2=CC3=C(C=C21)N=C(C4=CC=CC=C4N3C)C5=CC=C(C=C5)C(=O)O)(C)C)C
InChI
InChI=1S/C29H30N2O2/c1-28(2)14-15-29(3,4)22-17-25-23(16-21(22)28)30-26(18-10-12-19(13-11-18)27(32)33)20-8-6-7-9-24(20)31(25)5/h6-13,16-17H,14-15H2,1-5H3,(H,32,33)
InChIKey
YZZAIQOVMHVWBS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of LE 135
CAS: 155877-83-1
CID: 10410894
Formula: C29H30N2O2
MW: 438.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.6
XLogP37.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass438.230728204
Monoisotopic Mass438.230728204
Topological Polar Surface Area52.9 Ų
Heavy Atom Count33
Formal Charge0
Complexity778
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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