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10-(3-bromophenyl)-14,14-dimethyl-9-pentanoyl-2,9-diazatricyclo[9.4.0.0³,?]pentadeca-1(11),3,5,7-tetraen-12-one

10-(3-bromophenyl)-14,14-dimethyl-9-pentanoyl-2,9-diazatricyclo[9.4.0.0³,?]pentadeca-1(11),3,5,7-tetraen-12-one

Formula: C26H29BrN2O2

SMILES: CCCCC(=O)N1C(C2=CC=CC(Br)=C2)C2=C(CC(C)(C)CC2=O)NC2=CC=CC=C12

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

InChI: InChI=1/C26H29BrN2O2/c1-4-5-13-23(31)29-21-12-7-6-11-19(21)28-20-15-26(2,3)16-22(30)24(20)25(29)17-9-8-10-18(27)14-17/h6-12,14,25,28H,4-5,13,15-16H2,1-3H3

Composition: C (64.87%), H (6.07%), Br (16.60%), N (5.82%), O (6.65%)

Molar Mass: 481.434

Atom Count: 60

Heavy Atom Count: 31

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 1
Exact Mass 480.141241
Formal Charge 0
FSP3 0.38
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey UHHHOWWWEQCALS-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 129.99
Topological Polar Surface Area 49.41
Polarizability 49.08
Ring Count 4
Rotatable Bond Count 4

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C26H29BrN2O2 $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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