4-[(E)-2-[10-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-N,N-diphenylaniline

C48H37N3OS3 — CID 20588427

About 4-[(E)-2-[10-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-N,N-diphenylaniline

4-[(E)-2-[10-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-N,N-diphenylaniline (PubChem CID 20588427) has the molecular formula C48H37N3OS3 and a molecular weight of 768.05 g/mol. Its IUPAC name is 4-[(E)-2-[10-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[(E)-2-[10-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-N,N-diphenylaniline
• PubChem CID: 20588427
• Molecular Formula: C48H37N3OS3
• Molecular Weight: 768.05 g/mol
• Exact Mass: 767.21
• IUPAC Name: 4-[(E)-2-[10-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-N,N-diphenylaniline
• SMILES: CC(C)(C)c1ccc(-c2nnc(-c3ccc(/C=C/c4cc5sc6cc(/C=C/c7ccc(N(c8ccccc8)c8ccccc8)cc7)sc6c5s4)cc3)o2)cc1
• InChI: InChI=1S/C48H37N3OS3/c1-48(2,3)36-24-22-35(23-25-36)47-50-49-46(52-47)34-20-14-32(15-21-34)18-28-40-30-42-44(53-40)45-43(55-42)31-41(54-45)29-19-33-16-26-39(27-17-33)51(37-10-6-4-7-11-37)38-12-8-5-9-13-38/h4-31H,1-3H3/b28-18+,29-19+
• InChIKey: IDXDHFMFPZVLMX-UOSOPFLXSA-N
• XLogP: 15.00
• TPSA: 42.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.05
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[10-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-N,N-diphenylaniline?

The IUPAC name of 4-[(E)-2-[10-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-N,N-diphenylaniline (CID 20588427) is 4-[(E)-2-[10-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[(E)-2-[10-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-N,N-diphenylaniline?

The canonical SMILES for 4-[(E)-2-[10-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-N,N-diphenylaniline is CC(C)(C)c1ccc(-c2nnc(-c3ccc(/C=C/c4cc5sc6cc(/C=C/c7ccc(N(c8ccccc8)c8ccccc8)cc7)sc6c5s4)cc3)o2)cc1.

What is the InChIKey of 4-[(E)-2-[10-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-N,N-diphenylaniline?

The InChIKey is IDXDHFMFPZVLMX-UOSOPFLXSA-N. The full InChI is InChI=1S/C48H37N3OS3/c1-48(2,3)36-24-22-35(23-25-36)47-50-49-46(52-47)34-20-14-32(15-21-34)18-28-40-30-42-44(53-40)45-43(55-42)31-41(54-45)29-19-33-16-26-39(27-17-33)51(37-10-6-4-7-11-37)38-12-8-5-9-13-38/h4-31H,1-3H3/b28-18+,29-19+.

What are the key properties of 4-[(E)-2-[10-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-N,N-diphenylaniline?

4-[(E)-2-[10-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-N,N-diphenylaniline has a molecular weight of 768.05 g/mol, XLogP of 15.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[10-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-N,N-diphenylaniline is sourced from PubChem (CID 20588427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).