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9-[2-(4-chlorophenyl)acetyl]-14,14-dimethyl-10-(3-nitrophenyl)-2,9-diazatricyclo[9.4.0.0³,?]pentadeca-1(11),3,5,7-tetraen-12-one

9-[2-(4-chlorophenyl)acetyl]-14,14-dimethyl-10-(3-nitrophenyl)-2,9-diazatricyclo[9.4.0.0³,?]pentadeca-1(11),3,5,7-tetraen-12-one

Formula: C29H26ClN3O4

SMILES: CC1(C)CC(=O)C2=C(C1)NC1=CC=CC=C1N(C2C1=CC=CC(=C1)[N+]([O-])=O)C(=O)CC1=CC=C(Cl)C=C1

IUPAC: 9-[2-(4-chlorophenyl)acetyl]-14,14-dimethyl-10-(3-nitrophenyl)-2,9-diazatricyclo[9.4.0.0³,?]pentadeca-1(11),3,5,7-tetraen-12-one

InChI: InChI=1/C29H26ClN3O4/c1-29(2)16-23-27(25(34)17-29)28(19-6-5-7-21(15-19)33(36)37)32(24-9-4-3-8-22(24)31-23)26(35)14-18-10-12-20(30)13-11-18/h3-13,15,28,31H,14,16-17H2,1-2H3

Composition: C (67.50%), H (5.08%), Cl (6.87%), N (8.14%), O (12.40%)

Molar Mass: 515.99

Atom Count: 63

Heavy Atom Count: 37

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 1
Exact Mass 515.161184
Formal Charge 0
FSP3 0.24
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 1
InChIKey WWLRNSANICBSJO-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 144.38
Topological Polar Surface Area 92.55
Polarizability 54.2
Ring Count 5
Rotatable Bond Count 4

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C29H26ClN3O4 $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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