4-[7,7-bis(2-ethylhexyl)-10-(5-fluoro-7-thiophen-2-yl-6,7-dihydro-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole

C45H46F2N4S6 — CID 163555206

IUPAC4-[7,7-bis(2-ethylhexyl)-10-(5-fluoro-7-thiophen-2-yl-6,7-dihydro-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole

SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cc(C3=C(F)CC(c4cccs4)c4nsnc43)sc2-c2sc(-c3c(F)cc(-c4cccs4)c4nsnc34)cc21

InChIInChI=1S/C45H46F2N4S6/c1-5-9-13-25(7-3)23-45(24-26(8-4)14-10-6-2)29-21-35(37-31(46)19-27(33-15-11-17-52-33)39-41(37)50-56-48-39)54-43(29)44-30(45)22-36(55-44)38-32(47)20-28(34-16-12-18-53-34)40-42(38)51-57-49-40/h11-12,15-19,21-22,25-26,28H,5-10,13-14,20,23-24H2,1-4H3

InChIKeyFMLDZJRLTRGSQN-UHFFFAOYSA-N

MW873.29 g/mol

LogP16.01

Rot. Bonds16

About 4-[7,7-bis(2-ethylhexyl)-10-(5-fluoro-7-thiophen-2-yl-6,7-dihydro-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole

4-[7,7-bis(2-ethylhexyl)-10-(5-fluoro-7-thiophen-2-yl-6,7-dihydro-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole (PubChem CID 163555206) has the molecular formula C45H46F2N4S6 and a molecular weight of 873.29 g/mol. Its IUPAC name is 4-[7,7-bis(2-ethylhexyl)-10-(5-fluoro-7-thiophen-2-yl-6,7-dihydro-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name	4-[7,7-bis(2-ethylhexyl)-10-(5-fluoro-7-thiophen-2-yl-6,7-dihydro-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole
PubChem CID	163555206
Molecular Formula	C45H46F2N4S6
Molecular Weight	873.29 g/mol
Exact Mass	872.20
IUPAC Name	4-[7,7-bis(2-ethylhexyl)-10-(5-fluoro-7-thiophen-2-yl-6,7-dihydro-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole
SMILES	CCCCC(CC)CC1(CC(CC)CCCC)c2cc(C3=C(F)CC(c4cccs4)c4nsnc43)sc2-c2sc(-c3c(F)cc(-c4cccs4)c4nsnc34)cc21
InChI	InChI=1S/C45H46F2N4S6/c1-5-9-13-25(7-3)23-45(24-26(8-4)14-10-6-2)29-21-35(37-31(46)19-27(33-15-11-17-52-33)39-41(37)50-56-48-39)54-43(29)44-30(45)22-36(55-44)38-32(47)20-28(34-16-12-18-53-34)40-42(38)51-57-49-40/h11-12,15-19,21-22,25-26,28H,5-10,13-14,20,23-24H2,1-4H3
InChIKey	FMLDZJRLTRGSQN-UHFFFAOYSA-N
XLogP	16.01
TPSA	51.56 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	16
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.29
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[7,7-bis(2-ethylhexyl)-10-(5-fluoro-7-thiophen-2-yl-6,7-dihydro-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole?

The IUPAC name of 4-[7,7-bis(2-ethylhexyl)-10-(5-fluoro-7-thiophen-2-yl-6,7-dihydro-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole (CID 163555206) is 4-[7,7-bis(2-ethylhexyl)-10-(5-fluoro-7-thiophen-2-yl-6,7-dihydro-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole.

What is the SMILES notation for 4-[7,7-bis(2-ethylhexyl)-10-(5-fluoro-7-thiophen-2-yl-6,7-dihydro-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole?

The canonical SMILES for 4-[7,7-bis(2-ethylhexyl)-10-(5-fluoro-7-thiophen-2-yl-6,7-dihydro-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole is CCCCC(CC)CC1(CC(CC)CCCC)c2cc(C3=C(F)CC(c4cccs4)c4nsnc43)sc2-c2sc(-c3c(F)cc(-c4cccs4)c4nsnc34)cc21.

What is the InChIKey of 4-[7,7-bis(2-ethylhexyl)-10-(5-fluoro-7-thiophen-2-yl-6,7-dihydro-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole?

The InChIKey is FMLDZJRLTRGSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46F2N4S6/c1-5-9-13-25(7-3)23-45(24-26(8-4)14-10-6-2)29-21-35(37-31(46)19-27(33-15-11-17-52-33)39-41(37)50-56-48-39)54-43(29)44-30(45)22-36(55-44)38-32(47)20-28(34-16-12-18-53-34)40-42(38)51-57-49-40/h11-12,15-19,21-22,25-26,28H,5-10,13-14,20,23-24H2,1-4H3.

What are the key properties of 4-[7,7-bis(2-ethylhexyl)-10-(5-fluoro-7-thiophen-2-yl-6,7-dihydro-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole?

4-[7,7-bis(2-ethylhexyl)-10-(5-fluoro-7-thiophen-2-yl-6,7-dihydro-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole has a molecular weight of 873.29 g/mol, XLogP of 16.01, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7,7-bis(2-ethylhexyl)-10-(5-fluoro-7-thiophen-2-yl-6,7-dihydro-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole is sourced from PubChem (CID 163555206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).