4,7-bis(5-octylthiophen-2-yl)-2,1,3-benzothiadiazole

4,7-bis(5-octylthiophen-2-yl)-2,1,3-benzothiadiazole

CAS: 1171974-28-9

Formula: C30H40N2S3

SMILES: CCCCCCCCC1=CC=C(S1)C1=CC=C(C2=CC=C(CCCCCCCC)S2)C2=NSN=C12

IUPAC: 4,7-bis(5-octylthiophen-2-yl)-2,1,3-benzothiadiazole

InChI: InChI=1S/C30H40N2S3/c1-3-5-7-9-11-13-15-23-17-21-27(33-23)25-19-20-26(30-29(25)31-35-32-30)28-22-18-24(34-28)16-14-12-10-8-6-4-2/h17-22H,3-16H2,1-2H3

Composition: C (68.65%), H (7.68%), N (5.34%), S (18.33%)

Molar Mass: 524.84

Atom Count: 75

Heavy Atom Count: 35

Properties

Properties

Common Names	N/A
Aromatic Ring Count	4
Asymmetric Atom Count	0
Exact Mass	524.235362818
Formal Charge	0
FSP3	0.53
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	CPPGJRXHRGQCHC-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	154.97
Topological Polar Surface Area	25.78
Polarizability	63.43
Ring Count	4
Rotatable Bond Count	16

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