[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-2-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-naphthalen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

C170H96F12N4O13S14 — CID 158502628

About [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-2-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-naphthalen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-2-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-naphthalen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 158502628) has the molecular formula C170H96F12N4O13S14 and a molecular weight of 3079.57 g/mol. Its IUPAC name is [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-2-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-naphthalen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-2-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-naphthalen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
• PubChem CID: 158502628
• Molecular Formula: C170H96F12N4O13S14
• Molecular Weight: 3079.57 g/mol
• Exact Mass: 3076.29
• IUPAC Name: [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-2-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-naphthalen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
• SMILES: O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)c2sc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2sc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3ccccc3c2)c2sc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2sc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F
• InChI: InChI=1S/C43H24F3NO4S3.2C43H24F3NO3S4.C41H24F3NO3S3/c44-43(45,46)54(48,49)51-29-23-35-34-21-26(25-14-18-40-33(20-25)32-11-5-7-13-39(32)52-40)15-19-41(34)53-42(35)36(24-29)47(27-8-2-1-3-9-27)28-16-17-31-30-10-4-6-12-37(30)50-38(31)22-28;44-43(45,46)54(48,49)50-29-23-35-34-21-26(25-14-18-39-33(20-25)31-11-5-7-13-38(31)51-39)15-19-40(34)53-42(35)36(24-29)47(27-8-2-1-3-9-27)28-16-17-32-30-10-4-6-12-37(30)52-41(32)22-28;44-43(45,46)54(48,49)50-29-23-35-33-21-26(25-14-17-39-32(20-25)30-10-4-6-12-37(30)51-39)15-18-41(33)53-42(35)36(24-29)47(27-8-2-1-3-9-27)28-16-19-40-34(22-28)31-11-5-7-13-38(31)52-40;42-41(43,44)51(46,47)48-31-23-35-34-22-28(27-15-18-38-33(21-27)32-12-6-7-13-37(32)49-38)16-19-39(34)50-40(35)36(24-31)45(29-10-2-1-3-11-29)30-17-14-25-8-4-5-9-26(25)20-30/h3*1-24H;1-24H
• InChIKey: HKBSNOJVSYXWGW-UHFFFAOYSA-N
• XLogP: 54.94
• TPSA: 199.58 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3079.57
LogP ≤ 5	54.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-2-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-naphthalen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?

The IUPAC name of [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-2-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-naphthalen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 158502628) is [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-2-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-naphthalen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.

What is the SMILES notation for [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-2-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-naphthalen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?

The canonical SMILES for [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-2-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-naphthalen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)c2sc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2sc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3ccccc3c2)c2sc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2sc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F.

What is the InChIKey of [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-2-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-naphthalen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?

The InChIKey is HKBSNOJVSYXWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24F3NO4S3.2C43H24F3NO3S4.C41H24F3NO3S3/c44-43(45,46)54(48,49)51-29-23-35-34-21-26(25-14-18-40-33(20-25)32-11-5-7-13-39(32)52-40)15-19-41(34)53-42(35)36(24-29)47(27-8-2-1-3-9-27)28-16-17-31-30-10-4-6-12-37(30)50-38(31)22-28;44-43(45,46)54(48,49)50-29-23-35-34-21-26(25-14-18-39-33(20-25)31-11-5-7-13-38(31)51-39)15-19-40(34)53-42(35)36(24-29)47(27-8-2-1-3-9-27)28-16-17-32-30-10-4-6-12-37(30)52-41(32)22-28;44-43(45,46)54(48,49)50-29-23-35-33-21-26(25-14-17-39-32(20-25)30-10-4-6-12-37(30)51-39)15-18-41(33)53-42(35)36(24-29)47(27-8-2-1-3-9-27)28-16-19-40-34(22-28)31-11-5-7-13-38(31)52-40;42-41(43,44)51(46,47)48-31-23-35-34-22-28(27-15-18-38-33(21-27)32-12-6-7-13-37(32)49-38)16-19-39(34)50-40(35)36(24-31)45(29-10-2-1-3-11-29)30-17-14-25-8-4-5-9-26(25)20-30/h3*1-24H;1-24H.

What are the key properties of [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-2-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-naphthalen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?

[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-2-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-naphthalen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 3079.57 g/mol, XLogP of 54.94, 24 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-2-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-2-yl-4-(N-naphthalen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 158502628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).