[4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-3-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate

C135H83F9N6O11S8 — CID 160583338

IUPAC[4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-3-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2oc3ccc(N(c4ccccc4)c4ccccc4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2oc3ccc(N(c4ccccc4)c4ccccc4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2sc3ccc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C49H29F3N2O3S4.2C43H27F3N2O4S2/c50-49(51,52)61(55,56)57-35-28-41-40-26-33(53(30-11-3-1-4-12-30)32-19-22-45-38(25-32)36-15-7-9-17-43(36)58-45)20-24-47(40)60-48(41)42(29-35)54(31-13-5-2-6-14-31)34-21-23-46-39(27-34)37-16-8-10-18-44(37)59-46;44-43(45,46)54(49,50)52-33-26-37-36-24-31(47(28-12-4-1-5-13-28)29-14-6-2-7-15-29)21-23-39(36)51-42(37)38(27-33)48(30-16-8-3-9-17-30)32-20-22-35-34-18-10-11-19-40(34)53-41(35)25-32;44-43(45,46)54(49,50)52-33-26-37-35-24-31(47(28-12-4-1-5-13-28)29-14-6-2-7-15-29)20-22-39(35)51-42(37)38(27-33)48(30-16-8-3-9-17-30)32-21-23-41-36(25-32)34-18-10-11-19-40(34)53-41/h1-29H;2*1-27H
InChIKeyRCBMJNJRYLCOTL-UHFFFAOYSA-N
MW2392.70 g/mol
LogP42.20
Rot. Bonds24

About [4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-3-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate

[4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-3-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate (PubChem CID 160583338) has the molecular formula C135H83F9N6O11S8 and a molecular weight of 2392.70 g/mol. Its IUPAC name is [4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-3-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-3-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
PubChem CID160583338
Molecular FormulaC135H83F9N6O11S8
Molecular Weight2392.70 g/mol
Exact Mass2390.37
IUPAC Name[4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-3-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2oc3ccc(N(c4ccccc4)c4ccccc4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2oc3ccc(N(c4ccccc4)c4ccccc4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2sc3ccc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C49H29F3N2O3S4.2C43H27F3N2O4S2/c50-49(51,52)61(55,56)57-35-28-41-40-26-33(53(30-11-3-1-4-12-30)32-19-22-45-38(25-32)36-15-7-9-17-43(36)58-45)20-24-47(40)60-48(41)42(29-35)54(31-13-5-2-6-14-31)34-21-23-46-39(27-34)37-16-8-10-18-44(37)59-46;44-43(45,46)54(49,50)52-33-26-37-36-24-31(47(28-12-4-1-5-13-28)29-14-6-2-7-15-29)21-23-39(36)51-42(37)38(27-33)48(30-16-8-3-9-17-30)32-20-22-35-34-18-10-11-19-40(34)53-41(35)25-32;44-43(45,46)54(49,50)52-33-26-37-35-24-31(47(28-12-4-1-5-13-28)29-14-6-2-7-15-29)20-22-39(35)51-42(37)38(27-33)48(30-16-8-3-9-17-30)32-21-23-41-36(25-32)34-18-10-11-19-40(34)53-41/h1-29H;2*1-27H
InChIKeyRCBMJNJRYLCOTL-UHFFFAOYSA-N
XLogP42.20
TPSA175.83 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002392.70
LogP ≤ 542.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-3-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311565
[4-[Di(dibenzothiophen-2-yl)amino]-8-(12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311566
[4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-4-yldibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311574
[4-[Di(dibenzothiophen-2-yl)amino]-8-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311578
[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311600
[4-(N-dibenzothiophen-2-ylanilino)-8-naphtho[2,1-b][1]benzothiol-10-yldibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311637
[8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311647
[8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311671
[4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-2-yldibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311684
[4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-1-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-1-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 157306583
[8-(N-dibenzothiophen-2-ylanilino)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(N-dibenzothiophen-2-yl-4-phenylanilino)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-naphthalen-2-ylanilino)-8-(N-phenanthren-9-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 157543392
[4-(N-dibenzothiophen-2-ylanilino)-8-(N-(9,9-dimethylfluoren-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-phenylanilino)-8-[4-(N-phenylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 157616228

Frequently Asked Questions

What is the IUPAC name of [4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-3-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-3-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate (CID 160583338) is [4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-3-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-3-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-3-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2oc3ccc(N(c4ccccc4)c4ccccc4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2oc3ccc(N(c4ccccc4)c4ccccc4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2sc3ccc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F.
What is the InChIKey of [4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-3-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The InChIKey is RCBMJNJRYLCOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29F3N2O3S4.2C43H27F3N2O4S2/c50-49(51,52)61(55,56)57-35-28-41-40-26-33(53(30-11-3-1-4-12-30)32-19-22-45-38(25-32)36-15-7-9-17-43(36)58-45)20-24-47(40)60-48(41)42(29-35)54(31-13-5-2-6-14-31)34-21-23-46-39(27-34)37-16-8-10-18-44(37)59-46;44-43(45,46)54(49,50)52-33-26-37-36-24-31(47(28-12-4-1-5-13-28)29-14-6-2-7-15-29)21-23-39(36)51-42(37)38(27-33)48(30-16-8-3-9-17-30)32-20-22-35-34-18-10-11-19-40(34)53-41(35)25-32;44-43(45,46)54(49,50)52-33-26-37-35-24-31(47(28-12-4-1-5-13-28)29-14-6-2-7-15-29)20-22-39(35)51-42(37)38(27-33)48(30-16-8-3-9-17-30)32-21-23-41-36(25-32)34-18-10-11-19-40(34)53-41/h1-29H;2*1-27H.
What are the key properties of [4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-3-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
[4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-3-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate has a molecular weight of 2392.70 g/mol, XLogP of 42.20, 24 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-3-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 160583338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).