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

C54H74Br2N2S5Si2 — CID 123305317

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

4,7-bis[10-bromo-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole (PubChem CID 123305317) has the molecular formula C54H74Br2N2S5Si2 and a molecular weight of 1127.51 g/mol. Its IUPAC name is 4,7-bis[10-bromo-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4,7-bis[10-bromo-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole
• PubChem CID: 123305317
• Molecular Formula: C54H74Br2N2S5Si2
• Molecular Weight: 1127.51 g/mol
• Exact Mass: 1124.24
• IUPAC Name: 4,7-bis[10-bromo-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole
• SMILES: CCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(Br)sc2-c2sc(-c3ccc(-c4cc5c(s4)-c4sc(Br)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)c4nsnc34)cc21
• InChI: InChI=1S/C54H74Br2N2S5Si2/c1-9-17-21-35(13-5)31-64(32-36(14-6)22-18-10-2)43-27-41(59-51(43)53-45(64)29-47(55)61-53)39-25-26-40(50-49(39)57-63-58-50)42-28-44-52(60-42)54-46(30-48(56)62-54)65(44,33-37(15-7)23-19-11-3)34-38(16-8)24-20-12-4/h25-30,35-38H,9-24,31-34H2,1-8H3
• InChIKey: VNFWDUDCRRJOJD-UHFFFAOYSA-N
• XLogP: 18.75
• TPSA: 25.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.51
LogP ≤ 5	18.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4,7-bis[10-bromo-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole (CID 123305317) is 4,7-bis[10-bromo-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole.

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

The canonical SMILES for 4,7-bis[10-bromo-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole is CCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(Br)sc2-c2sc(-c3ccc(-c4cc5c(s4)-c4sc(Br)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)c4nsnc34)cc21.

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

The InChIKey is VNFWDUDCRRJOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H74Br2N2S5Si2/c1-9-17-21-35(13-5)31-64(32-36(14-6)22-18-10-2)43-27-41(59-51(43)53-45(64)29-47(55)61-53)39-25-26-40(50-49(39)57-63-58-50)42-28-44-52(60-42)54-46(30-48(56)62-54)65(44,33-37(15-7)23-19-11-3)34-38(16-8)24-20-12-4/h25-30,35-38H,9-24,31-34H2,1-8H3.

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

4,7-bis[10-bromo-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole has a molecular weight of 1127.51 g/mol, XLogP of 18.75, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis[10-bromo-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 123305317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).