Buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

C₄₁H₂₈F₃NO₃S₃ — CID 142310318

About Buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

Buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 142310318) has the molecular formula C₄₁H₂₈F₃NO₃S₃ and a molecular weight of 735.87 g/mol. Its IUPAC name is buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: Buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
• PubChem CID: 142310318
• Molecular Formula: C₄₁H₂₈F₃NO₃S₃
• Molecular Weight: 735.87 g/mol
• Exact Mass: 735.12
• IUPAC Name: buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
• SMILES: C=CC=C.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F
• InChI: InChI=1S/C37H22F3NO3S3.C4H6/c38-37(39,40)47(42,43)44-27-21-31-30-20-24(23-15-17-34-29(19-23)28-13-7-8-14-33(28)45-34)16-18-35(30)46-36(31)32(22-27)41(25-9-3-1-4-10-25)26-11-5-2-6-12-26;1-3-4-2/h1-22H;3-4H,1-2H2
• InChIKey: ZICIZHYKTOWZCM-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 46.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.87
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?

The IUPAC name of Buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 142310318) is buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.

What is the SMILES notation for Buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?

The canonical SMILES for Buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is C=CC=C.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F.

What is the InChIKey of Buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?

The InChIKey is ZICIZHYKTOWZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22F3NO3S3.C4H6/c38-37(39,40)47(42,43)44-27-21-31-30-20-24(23-15-17-34-29(19-23)28-13-7-8-14-33(28)45-34)16-18-35(30)46-36(31)32(22-27)41(25-9-3-1-4-10-25)26-11-5-2-6-12-26;1-3-4-2/h1-22H;3-4H,1-2H2.

What are the key properties of Buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?

Buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 735.87 g/mol, XLogP of 13.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 142310318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142310318 — identifiers, structure, computed properties (public domain)

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