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14-(4-tert-butylphenyl)-10-(3,4-dimethoxyphenyl)-9-hexanoyl-2,9-diazatricyclo[9.4.0.0³,?]pentadeca-1(11),3,5,7-tetraen-12-one

14-(4-tert-butylphenyl)-10-(3,4-dimethoxyphenyl)-9-hexanoyl-2,9-diazatricyclo[9.4.0.0³,?]pentadeca-1(11),3,5,7-tetraen-12-one

Formula: C37H44N2O4

SMILES: CCCCCC(=O)N1C(C2=CC=C(OC)C(OC)=C2)C2=C(CC(CC2=O)C2=CC=C(C=C2)C(C)(C)C)NC2=CC=CC=C12

IUPAC: 14-(4-tert-butylphenyl)-10-(3,4-dimethoxyphenyl)-9-hexanoyl-2,9-diazatricyclo[9.4.0.0³,?]pentadeca-1(11),3,5,7-tetraen-12-one

InChI: InChI=1/C37H44N2O4/c1-7-8-9-14-34(41)39-30-13-11-10-12-28(30)38-29-21-26(24-15-18-27(19-16-24)37(2,3)4)22-31(40)35(29)36(39)25-17-20-32(42-5)33(23-25)43-6/h10-13,15-20,23,26,36,38H,7-9,14,21-22H2,1-6H3

Composition: C (76.52%), H (7.64%), N (4.82%), O (11.02%)

Molar Mass: 580.769

Atom Count: 87

Heavy Atom Count: 43

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 2
Exact Mass 580.330107905
Formal Charge 0
FSP3 0.41
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 1
InChIKey PNQKSCRBVUZFOZ-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 174.18
Topological Polar Surface Area 67.87
Polarizability 66.5
Ring Count 5
Rotatable Bond Count 9

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C37H44N2O4 $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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