4-[10-(7-bromo-1,3,3a,7a-tetrahydro-[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]-N,N-diphenylaniline

C48H55BrN4S3 — CID 67951182

About 4-[10-(7-bromo-1,3,3a,7a-tetrahydro-[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]-N,N-diphenylaniline

4-[10-(7-bromo-1,3,3a,7a-tetrahydro-[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]-N,N-diphenylaniline (PubChem CID 67951182) has the molecular formula C48H55BrN4S3 and a molecular weight of 864.10 g/mol. Its IUPAC name is 4-[10-(7-bromo-1,3,3a,7a-tetrahydro-[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]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[10-(7-bromo-1,3,3a,7a-tetrahydro-[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]-N,N-diphenylaniline
• PubChem CID: 67951182
• Molecular Formula: C48H55BrN4S3
• Molecular Weight: 864.10 g/mol
• Exact Mass: 862.28
• IUPAC Name: 4-[10-(7-bromo-1,3,3a,7a-tetrahydro-[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]-N,N-diphenylaniline
• SMILES: CCCCC(CC)CC1(CC(CC)CCCC)c2cc(C3=NC=C(Br)C4NSNC34)sc2-c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21
• InChI: InChI=1S/C48H55BrN4S3/c1-5-9-17-32(7-3)29-48(30-33(8-4)18-10-6-2)38-27-41(34-23-25-37(26-24-34)53(35-19-13-11-14-20-35)36-21-15-12-16-22-36)54-46(38)47-39(48)28-42(55-47)44-45-43(51-56-52-45)40(49)31-50-44/h11-16,19-28,31-33,43,45,51-52H,5-10,17-18,29-30H2,1-4H3
• InChIKey: CSJWIZKIGHFIKW-UHFFFAOYSA-N
• XLogP: 14.96
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.10
LogP ≤ 5	14.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[10-(7-bromo-1,3,3a,7a-tetrahydro-[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]-N,N-diphenylaniline?

The IUPAC name of 4-[10-(7-bromo-1,3,3a,7a-tetrahydro-[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]-N,N-diphenylaniline (CID 67951182) is 4-[10-(7-bromo-1,3,3a,7a-tetrahydro-[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]-N,N-diphenylaniline.

What is the SMILES notation for 4-[10-(7-bromo-1,3,3a,7a-tetrahydro-[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]-N,N-diphenylaniline?

The canonical SMILES for 4-[10-(7-bromo-1,3,3a,7a-tetrahydro-[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]-N,N-diphenylaniline is CCCCC(CC)CC1(CC(CC)CCCC)c2cc(C3=NC=C(Br)C4NSNC34)sc2-c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21.

What is the InChIKey of 4-[10-(7-bromo-1,3,3a,7a-tetrahydro-[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]-N,N-diphenylaniline?

The InChIKey is CSJWIZKIGHFIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55BrN4S3/c1-5-9-17-32(7-3)29-48(30-33(8-4)18-10-6-2)38-27-41(34-23-25-37(26-24-34)53(35-19-13-11-14-20-35)36-21-15-12-16-22-36)54-46(38)47-39(48)28-42(55-47)44-45-43(51-56-52-45)40(49)31-50-44/h11-16,19-28,31-33,43,45,51-52H,5-10,17-18,29-30H2,1-4H3.

What are the key properties of 4-[10-(7-bromo-1,3,3a,7a-tetrahydro-[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]-N,N-diphenylaniline?

4-[10-(7-bromo-1,3,3a,7a-tetrahydro-[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]-N,N-diphenylaniline has a molecular weight of 864.10 g/mol, XLogP of 14.96, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(7-bromo-1,3,3a,7a-tetrahydro-[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]-N,N-diphenylaniline is sourced from PubChem (CID 67951182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).