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

C60H78N4S6Si — CID 164934074

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

4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 164934074) has the molecular formula C60H78N4S6Si and a molecular weight of 1075.80 g/mol. Its IUPAC name is 4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole
• PubChem CID: 164934074
• Molecular Formula: C60H78N4S6Si
• Molecular Weight: 1075.80 g/mol
• Exact Mass: 1074.43
• IUPAC Name: 4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole
• SMILES: CCCCC(CC)Cc1ccc(-c2ccc(-c3cc4c(s3)-c3sc(-c5ccc(-c6ccc(CC(CC)CCCC)s6)c6nsnc56)cc3[Si]4(CC(CC)CCCC)CC(CC)CCCC)c3nsnc23)s1
• InChI: InChI=1S/C60H78N4S6Si/c1-9-17-21-39(13-5)33-43-25-31-49(65-43)45-27-29-47(57-55(45)61-69-63-57)51-35-53-59(67-51)60-54(71(53,37-41(15-7)23-19-11-3)38-42(16-8)24-20-12-4)36-52(68-60)48-30-28-46(56-58(48)64-70-62-56)50-32-26-44(66-50)34-40(14-6)22-18-10-2/h25-32,35-36,39-42H,9-24,33-34,37-38H2,1-8H3
• InChIKey: PZHVMDVILHWDHL-UHFFFAOYSA-N
• XLogP: 20.10
• TPSA: 51.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.80
LogP ≤ 5	20.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 164934074) is 4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole.

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

The canonical SMILES for 4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCC(CC)Cc1ccc(-c2ccc(-c3cc4c(s3)-c3sc(-c5ccc(-c6ccc(CC(CC)CCCC)s6)c6nsnc56)cc3[Si]4(CC(CC)CCCC)CC(CC)CCCC)c3nsnc23)s1.

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

The InChIKey is PZHVMDVILHWDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H78N4S6Si/c1-9-17-21-39(13-5)33-43-25-31-49(65-43)45-27-29-47(57-55(45)61-69-63-57)51-35-53-59(67-51)60-54(71(53,37-41(15-7)23-19-11-3)38-42(16-8)24-20-12-4)36-52(68-60)48-30-28-46(56-58(48)64-70-62-56)50-32-26-44(66-50)34-40(14-6)22-18-10-2/h25-32,35-36,39-42H,9-24,33-34,37-38H2,1-8H3.

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

4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 1075.80 g/mol, XLogP of 20.10, 28 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-[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 164934074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).