2-(4-tert-butylphenyl)-5-(4-ethylphenyl)-1,3,4-oxadiazole;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;dichloromethane;10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde

C98H80Cl2N6O3S6 — CID 157370909

About 2-(4-tert-butylphenyl)-5-(4-ethylphenyl)-1,3,4-oxadiazole;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;dichloromethane;10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde

2-(4-tert-butylphenyl)-5-(4-ethylphenyl)-1,3,4-oxadiazole;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;dichloromethane;10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde (PubChem CID 157370909) has the molecular formula C98H80Cl2N6O3S6 and a molecular weight of 1653.06 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-(4-ethylphenyl)-1,3,4-oxadiazole;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;dichloromethane;10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-5-(4-ethylphenyl)-1,3,4-oxadiazole;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;dichloromethane;10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
• PubChem CID: 157370909
• Molecular Formula: C98H80Cl2N6O3S6
• Molecular Weight: 1653.06 g/mol
• Exact Mass: 1650.40
• IUPAC Name: 2-(4-tert-butylphenyl)-5-(4-ethylphenyl)-1,3,4-oxadiazole;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;dichloromethane;10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
• SMILES: CC(C)(C)c1ccc(-c2nnc(-c3ccc(/C=C/c4cc5sc6cc(/C=C/c7ccc(N(c8ccccc8)c8ccccc8)cc7)sc6c5s4)cc3)o2)cc1.CCc1ccc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1.ClCCl.O=Cc1cc2sc3cc(/C=C/c4ccc(N(c5ccccc5)c5ccccc5)cc4)sc3c2s1
• InChI: InChI=1S/C48H37N3OS3.C29H19NOS3.C20H22N2O.CH2Cl2/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;31-19-25-18-27-29(33-25)28-26(34-27)17-24(32-28)16-13-20-11-14-23(15-12-20)30(21-7-3-1-4-8-21)22-9-5-2-6-10-22;1-5-14-6-8-15(9-7-14)18-21-22-19(23-18)16-10-12-17(13-11-16)20(2,3)4;2-1-3/h4-31H,1-3H3;1-19H;6-13H,5H2,1-4H3;1H2/b28-18+,29-19+;16-13+
• InChIKey: BJTDKXJZAAHOKN-QNMWHFQGSA-N
• XLogP: 31.32
• TPSA: 101.39 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1653.06
LogP ≤ 5	31.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-(4-ethylphenyl)-1,3,4-oxadiazole;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;dichloromethane;10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?

The IUPAC name of 2-(4-tert-butylphenyl)-5-(4-ethylphenyl)-1,3,4-oxadiazole;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;dichloromethane;10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde (CID 157370909) is 2-(4-tert-butylphenyl)-5-(4-ethylphenyl)-1,3,4-oxadiazole;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;dichloromethane;10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde.

What is the SMILES notation for 2-(4-tert-butylphenyl)-5-(4-ethylphenyl)-1,3,4-oxadiazole;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;dichloromethane;10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?

The canonical SMILES for 2-(4-tert-butylphenyl)-5-(4-ethylphenyl)-1,3,4-oxadiazole;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;dichloromethane;10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde is CC(C)(C)c1ccc(-c2nnc(-c3ccc(/C=C/c4cc5sc6cc(/C=C/c7ccc(N(c8ccccc8)c8ccccc8)cc7)sc6c5s4)cc3)o2)cc1.CCc1ccc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1.ClCCl.O=Cc1cc2sc3cc(/C=C/c4ccc(N(c5ccccc5)c5ccccc5)cc4)sc3c2s1.

What is the InChIKey of 2-(4-tert-butylphenyl)-5-(4-ethylphenyl)-1,3,4-oxadiazole;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;dichloromethane;10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?

The InChIKey is BJTDKXJZAAHOKN-QNMWHFQGSA-N. The full InChI is InChI=1S/C48H37N3OS3.C29H19NOS3.C20H22N2O.CH2Cl2/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;31-19-25-18-27-29(33-25)28-26(34-27)17-24(32-28)16-13-20-11-14-23(15-12-20)30(21-7-3-1-4-8-21)22-9-5-2-6-10-22;1-5-14-6-8-15(9-7-14)18-21-22-19(23-18)16-10-12-17(13-11-16)20(2,3)4;2-1-3/h4-31H,1-3H3;1-19H;6-13H,5H2,1-4H3;1H2/b28-18+,29-19+;16-13+;;.

What are the key properties of 2-(4-tert-butylphenyl)-5-(4-ethylphenyl)-1,3,4-oxadiazole;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;dichloromethane;10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?

2-(4-tert-butylphenyl)-5-(4-ethylphenyl)-1,3,4-oxadiazole;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;dichloromethane;10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde has a molecular weight of 1653.06 g/mol, XLogP of 31.32, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-5-(4-ethylphenyl)-1,3,4-oxadiazole;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;dichloromethane;10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde is sourced from PubChem (CID 157370909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).