4-(5-bromothiophen-2-yl)-12-[5-[5-[12-(5-bromothiophen-2-yl)-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]thiophen-2-yl]thiophen-2-yl]-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C38H26B2Br2F4N4S4 — CID 71501165

About 4-(5-bromothiophen-2-yl)-12-[5-[5-[12-(5-bromothiophen-2-yl)-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]thiophen-2-yl]thiophen-2-yl]-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

4-(5-bromothiophen-2-yl)-12-[5-[5-[12-(5-bromothiophen-2-yl)-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]thiophen-2-yl]thiophen-2-yl]-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 71501165) has the molecular formula C38H26B2Br2F4N4S4 and a molecular weight of 924.35 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-12-[5-[5-[12-(5-bromothiophen-2-yl)-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]thiophen-2-yl]thiophen-2-yl]-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

• Compound Name: 4-(5-bromothiophen-2-yl)-12-[5-[5-[12-(5-bromothiophen-2-yl)-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]thiophen-2-yl]thiophen-2-yl]-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
• PubChem CID: 71501165
• Molecular Formula: C38H26B2Br2F4N4S4
• Molecular Weight: 924.35 g/mol
• Exact Mass: 921.95
• IUPAC Name: 4-(5-bromothiophen-2-yl)-12-[5-[5-[12-(5-bromothiophen-2-yl)-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]thiophen-2-yl]thiophen-2-yl]-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
• SMILES: CC1=CC2=Cc3cc(C)c(-c4ccc(Br)s4)n3[B-](F)(F)[N+]2=C1c1ccc(-c2ccc(-c3c(C)cc4n3[B-](F)(F)[N+]3=C(c5ccc(Br)s5)C(C)=CC3=C4)s2)s1
• InChI: InChI=1S/C38H26B2Br2F4N4S4/c1-19-13-23-17-25-15-21(3)37(31-9-11-33(41)53-31)49(25)39(43,44)47(23)35(19)29-7-5-27(51-29)28-6-8-30(52-28)36-20(2)14-24-18-26-16-22(4)38(32-10-12-34(42)54-32)50(26)40(45,46)48(24)36/h5-18H,1-4H3
• InChIKey: FOCAITWDRIXTTP-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 15.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.35
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-12-[5-[5-[12-(5-bromothiophen-2-yl)-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]thiophen-2-yl]thiophen-2-yl]-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

The IUPAC name of 4-(5-bromothiophen-2-yl)-12-[5-[5-[12-(5-bromothiophen-2-yl)-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]thiophen-2-yl]thiophen-2-yl]-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 71501165) is 4-(5-bromothiophen-2-yl)-12-[5-[5-[12-(5-bromothiophen-2-yl)-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]thiophen-2-yl]thiophen-2-yl]-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

What is the SMILES notation for 4-(5-bromothiophen-2-yl)-12-[5-[5-[12-(5-bromothiophen-2-yl)-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]thiophen-2-yl]thiophen-2-yl]-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

The canonical SMILES for 4-(5-bromothiophen-2-yl)-12-[5-[5-[12-(5-bromothiophen-2-yl)-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]thiophen-2-yl]thiophen-2-yl]-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CC1=CC2=Cc3cc(C)c(-c4ccc(Br)s4)n3[B-](F)(F)[N+]2=C1c1ccc(-c2ccc(-c3c(C)cc4n3[B-](F)(F)[N+]3=C(c5ccc(Br)s5)C(C)=CC3=C4)s2)s1.

What is the InChIKey of 4-(5-bromothiophen-2-yl)-12-[5-[5-[12-(5-bromothiophen-2-yl)-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]thiophen-2-yl]thiophen-2-yl]-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

The InChIKey is FOCAITWDRIXTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26B2Br2F4N4S4/c1-19-13-23-17-25-15-21(3)37(31-9-11-33(41)53-31)49(25)39(43,44)47(23)35(19)29-7-5-27(51-29)28-6-8-30(52-28)36-20(2)14-24-18-26-16-22(4)38(32-10-12-34(42)54-32)50(26)40(45,46)48(24)36/h5-18H,1-4H3.

What are the key properties of 4-(5-bromothiophen-2-yl)-12-[5-[5-[12-(5-bromothiophen-2-yl)-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]thiophen-2-yl]thiophen-2-yl]-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

4-(5-bromothiophen-2-yl)-12-[5-[5-[12-(5-bromothiophen-2-yl)-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]thiophen-2-yl]thiophen-2-yl]-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 924.35 g/mol, XLogP of 12.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-bromothiophen-2-yl)-12-[5-[5-[12-(5-bromothiophen-2-yl)-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]thiophen-2-yl]thiophen-2-yl]-2,2-difluoro-5,11-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 71501165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).