7-(1-benzothiophen-2-yl)-4-[10-[7-(1-benzothiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine

C51H48N6S6 — CID 88529901

IUPAC7-(1-benzothiophen-2-yl)-4-[10-[7-(1-benzothiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine

SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cc(-c3ncc(-c4cc5ccccc5s4)c4nsnc34)sc2-c2sc(-c3ncc(-c4cc5ccccc5s4)c4nsnc34)cc21

InChIInChI=1S/C51H48N6S6/c1-5-9-15-29(7-3)25-51(26-30(8-4)16-10-6-2)35-23-41(45-47-43(54-62-56-47)33(27-52-45)39-21-31-17-11-13-19-37(31)58-39)60-49(35)50-36(51)24-42(61-50)46-48-44(55-63-57-48)34(28-53-46)40-22-32-18-12-14-20-38(32)59-40/h11-14,17-24,27-30H,5-10,15-16,25-26H2,1-4H3

InChIKeyZRYKNRIPJBFRAH-UHFFFAOYSA-N

MW937.39 g/mol

LogP17.19

Rot. Bonds16

About 7-(1-benzothiophen-2-yl)-4-[10-[7-(1-benzothiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine

7-(1-benzothiophen-2-yl)-4-[10-[7-(1-benzothiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (PubChem CID 88529901) has the molecular formula C51H48N6S6 and a molecular weight of 937.39 g/mol. Its IUPAC name is 7-(1-benzothiophen-2-yl)-4-[10-[7-(1-benzothiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.

Molecular Properties

Compound Name	7-(1-benzothiophen-2-yl)-4-[10-[7-(1-benzothiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
PubChem CID	88529901
Molecular Formula	C51H48N6S6
Molecular Weight	937.39 g/mol
Exact Mass	936.23
IUPAC Name	7-(1-benzothiophen-2-yl)-4-[10-[7-(1-benzothiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILES	CCCCC(CC)CC1(CC(CC)CCCC)c2cc(-c3ncc(-c4cc5ccccc5s4)c4nsnc34)sc2-c2sc(-c3ncc(-c4cc5ccccc5s4)c4nsnc34)cc21
InChI	InChI=1S/C51H48N6S6/c1-5-9-15-29(7-3)25-51(26-30(8-4)16-10-6-2)35-23-41(45-47-43(54-62-56-47)33(27-52-45)39-21-31-17-11-13-19-37(31)58-39)60-49(35)50-36(51)24-42(61-50)46-48-44(55-63-57-48)34(28-53-46)40-22-32-18-12-14-20-38(32)59-40/h11-14,17-24,27-30H,5-10,15-16,25-26H2,1-4H3
InChIKey	ZRYKNRIPJBFRAH-UHFFFAOYSA-N
XLogP	17.19
TPSA	77.34 Å²
H-Bond Donors
H-Bond Acceptors	12
Rotatable Bonds	16
Heavy Atoms	63
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.39
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-(1-benzothiophen-2-yl)-4-[10-[7-(1-benzothiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?

The IUPAC name of 7-(1-benzothiophen-2-yl)-4-[10-[7-(1-benzothiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (CID 88529901) is 7-(1-benzothiophen-2-yl)-4-[10-[7-(1-benzothiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.

What is the SMILES notation for 7-(1-benzothiophen-2-yl)-4-[10-[7-(1-benzothiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?

The canonical SMILES for 7-(1-benzothiophen-2-yl)-4-[10-[7-(1-benzothiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is CCCCC(CC)CC1(CC(CC)CCCC)c2cc(-c3ncc(-c4cc5ccccc5s4)c4nsnc34)sc2-c2sc(-c3ncc(-c4cc5ccccc5s4)c4nsnc34)cc21.

What is the InChIKey of 7-(1-benzothiophen-2-yl)-4-[10-[7-(1-benzothiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?

The InChIKey is ZRYKNRIPJBFRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48N6S6/c1-5-9-15-29(7-3)25-51(26-30(8-4)16-10-6-2)35-23-41(45-47-43(54-62-56-47)33(27-52-45)39-21-31-17-11-13-19-37(31)58-39)60-49(35)50-36(51)24-42(61-50)46-48-44(55-63-57-48)34(28-53-46)40-22-32-18-12-14-20-38(32)59-40/h11-14,17-24,27-30H,5-10,15-16,25-26H2,1-4H3.

What are the key properties of 7-(1-benzothiophen-2-yl)-4-[10-[7-(1-benzothiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?

7-(1-benzothiophen-2-yl)-4-[10-[7-(1-benzothiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine has a molecular weight of 937.39 g/mol, XLogP of 17.19, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-benzothiophen-2-yl)-4-[10-[7-(1-benzothiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is sourced from PubChem (CID 88529901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).