4,6-dibromo-10,12-bis(2-ethylhexyl)-5,11-dithiatricyclo[7.3.0.0³,?]dodeca-1(12),3,6,9-tetraene-2,8-dione

4,6-dibromo-10,12-bis(2-ethylhexyl)-5,11-dithiatricyclo[7.3.0.0³,?]dodeca-1(12),3,6,9-tetraene-2,8-dione

CAS: 1415929-76-8

Formula: C26H34Br2O2S2

SMILES: CCCCC(CC)CC1=C2C(=C(CC(CC)CCCC)S1)C(=O)C1=C(Br)SC(Br)=C1C2=O

IUPAC: 4,6-dibromo-10,12-bis(2-ethylhexyl)-5,11-dithiatricyclo[7.3.0.0³,?]dodeca-1(12),3,6,9-tetraene-2,8-dione

InChI: InChI=1/C26H34Br2O2S2/c1-5-9-11-15(7-3)13-17-19-20(18(31-17)14-16(8-4)12-10-6-2)24(30)22-21(23(19)29)25(27)32-26(22)28/h15-16H,5-14H2,1-4H3

Composition: C (51.83%), H (5.69%), Br (26.52%), O (5.31%), S (10.64%)

Molar Mass: 602.48

Atom Count: 66

Heavy Atom Count: 32

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	2
Exact Mass	600.036699
Formal Charge	0
FSP3	0.62
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	DXKAGWWUCATEAS-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity	143.2
Topological Polar Surface Area	34.14
Polarizability	55.61
Ring Count	3
Rotatable Bond Count	12

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