7,7-dibromo-4,5-bis(2,5-dimethylthiophen-3-yl)-10-(trifluoromethyl)-3-thia-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene

C22H17BBr2F3NS3 — CID 139040143

About 7,7-dibromo-4,5-bis(2,5-dimethylthiophen-3-yl)-10-(trifluoromethyl)-3-thia-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene

7,7-dibromo-4,5-bis(2,5-dimethylthiophen-3-yl)-10-(trifluoromethyl)-3-thia-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene (PubChem CID 139040143) has the molecular formula C22H17BBr2F3NS3 and a molecular weight of 619.20 g/mol. Its IUPAC name is 7,7-dibromo-4,5-bis(2,5-dimethylthiophen-3-yl)-10-(trifluoromethyl)-3-thia-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene.

Molecular Properties

• Compound Name: 7,7-dibromo-4,5-bis(2,5-dimethylthiophen-3-yl)-10-(trifluoromethyl)-3-thia-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
• PubChem CID: 139040143
• Molecular Formula: C22H17BBr2F3NS3
• Molecular Weight: 619.20 g/mol
• Exact Mass: 616.89
• IUPAC Name: 7,7-dibromo-4,5-bis(2,5-dimethylthiophen-3-yl)-10-(trifluoromethyl)-3-thia-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
• SMILES: Cc1cc(-c2sc3c(c2-c2cc(C)sc2C)[B-](Br)(Br)[n+]2cc(C(F)(F)F)ccc2-3)c(C)s1
• InChI: InChI=1S/C22H17BBr2F3NS3/c1-10-7-15(12(3)30-10)18-19-21(32-20(18)16-8-11(2)31-13(16)4)17-6-5-14(22(26,27)28)9-29(17)23(19,24)25/h5-9H,1-4H3
• InChIKey: SORINKWCZXBSHO-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 3.88 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.20
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,7-dibromo-4,5-bis(2,5-dimethylthiophen-3-yl)-10-(trifluoromethyl)-3-thia-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?

The IUPAC name of 7,7-dibromo-4,5-bis(2,5-dimethylthiophen-3-yl)-10-(trifluoromethyl)-3-thia-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene (CID 139040143) is 7,7-dibromo-4,5-bis(2,5-dimethylthiophen-3-yl)-10-(trifluoromethyl)-3-thia-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene.

What is the SMILES notation for 7,7-dibromo-4,5-bis(2,5-dimethylthiophen-3-yl)-10-(trifluoromethyl)-3-thia-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?

The canonical SMILES for 7,7-dibromo-4,5-bis(2,5-dimethylthiophen-3-yl)-10-(trifluoromethyl)-3-thia-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene is Cc1cc(-c2sc3c(c2-c2cc(C)sc2C)[B-](Br)(Br)[n+]2cc(C(F)(F)F)ccc2-3)c(C)s1.

What is the InChIKey of 7,7-dibromo-4,5-bis(2,5-dimethylthiophen-3-yl)-10-(trifluoromethyl)-3-thia-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?

The InChIKey is SORINKWCZXBSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BBr2F3NS3/c1-10-7-15(12(3)30-10)18-19-21(32-20(18)16-8-11(2)31-13(16)4)17-6-5-14(22(26,27)28)9-29(17)23(19,24)25/h5-9H,1-4H3.

What are the key properties of 7,7-dibromo-4,5-bis(2,5-dimethylthiophen-3-yl)-10-(trifluoromethyl)-3-thia-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?

7,7-dibromo-4,5-bis(2,5-dimethylthiophen-3-yl)-10-(trifluoromethyl)-3-thia-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene has a molecular weight of 619.20 g/mol, XLogP of 8.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-dibromo-4,5-bis(2,5-dimethylthiophen-3-yl)-10-(trifluoromethyl)-3-thia-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene is sourced from PubChem (CID 139040143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).