3-{1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.0²,?.0?,¹?.0¹?,¹?]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-yl}benzoic acid

3-{1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.0²,?.0?,¹?.0¹?,¹?]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-yl}benzoic acid

Formula: C25H15Br2NO4

SMILES: OC(=O)C1=CC(=CC=C1)N1C(=O)C2C(C1=O)C1(Br)C3=C(C=CC=C3)C2(Br)C2=C1C=CC=C2

IUPAC: 3-{1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.0²,?.0?,¹?.0¹?,¹?]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-yl}benzoic acid

InChI: InChI=1/C25H15Br2NO4/c26-24-15-8-1-2-9-16(15)25(27,18-11-4-3-10-17(18)24)20-19(24)21(29)28(22(20)30)14-7-5-6-13(12-14)23(31)32/h1-12,19-20H,(H,31,32)

Composition: C (54.28%), H (2.73%), Br (28.89%), N (2.53%), O (11.57%)

Molar Mass: 553.206

Atom Count: 47

Heavy Atom Count: 32

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	2
Exact Mass	550.936784
Formal Charge	0
FSP3	0.16
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	ZWDICMWSETVOKV-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity	124.84
Topological Polar Surface Area	74.68
Polarizability	47.46
Ring Count	6
Rotatable Bond Count	2

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C25H15Br2NO4		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00