[4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-1-ylanilino)-8-(N-naphtho[1,2-b][1]benzofuran-10-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-(4-dibenzothiophen-2-ylphenyl)anilino)-8-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

C163H98F9N7O11S9 — CID 160574756

IUPAC[4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-1-ylanilino)-8-(N-naphtho[1,2-b][1]benzofuran-10-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-(4-dibenzothiophen-2-ylphenyl)anilino)-8-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)c2sc3ccc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2sc3ccc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2cccc3oc4ccccc4c23)c2sc3ccc(N(c4ccccc4)c4cccc5c4oc4c6ccccc6ccc54)cc3c2c1)C(F)(F)F
InChIInChI=1S/C61H38F3N3O3S3.C53H31F3N2O5S2.C49H29F3N2O3S4/c62-61(63,64)73(68,69)70-47-37-53-52-36-46(65(41-14-4-1-5-15-41)45-29-31-55-50(35-45)48-20-10-12-22-54(48)67(55)43-18-8-3-9-19-43)30-33-59(52)72-60(53)56(38-47)66(42-16-6-2-7-17-42)44-27-24-39(25-28-44)40-26-32-58-51(34-40)49-21-11-13-23-57(49)71-58;54-53(55,56)65(59,60)63-36-30-42-41-29-35(57(33-14-3-1-4-15-33)44-22-11-20-38-39-27-25-32-13-7-8-18-37(32)50(39)62-51(38)44)26-28-48(41)64-52(42)45(31-36)58(34-16-5-2-6-17-34)43-21-12-24-47-49(43)40-19-9-10-23-46(40)61-47;50-49(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/h1-38H;1-31H;1-29H
InChIKeyRAZRRSMTKSPPIM-UHFFFAOYSA-N
MW2790.20 g/mol
LogP50.49
Rot. Bonds26

About [4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-1-ylanilino)-8-(N-naphtho[1,2-b][1]benzofuran-10-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-(4-dibenzothiophen-2-ylphenyl)anilino)-8-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

[4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-1-ylanilino)-8-(N-naphtho[1,2-b][1]benzofuran-10-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-(4-dibenzothiophen-2-ylphenyl)anilino)-8-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 160574756) has the molecular formula C163H98F9N7O11S9 and a molecular weight of 2790.20 g/mol. Its IUPAC name is [4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-1-ylanilino)-8-(N-naphtho[1,2-b][1]benzofuran-10-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-(4-dibenzothiophen-2-ylphenyl)anilino)-8-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-1-ylanilino)-8-(N-naphtho[1,2-b][1]benzofuran-10-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-(4-dibenzothiophen-2-ylphenyl)anilino)-8-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
PubChem CID160574756
Molecular FormulaC163H98F9N7O11S9
Molecular Weight2790.20 g/mol
Exact Mass2787.47
IUPAC Name[4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-1-ylanilino)-8-(N-naphtho[1,2-b][1]benzofuran-10-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-(4-dibenzothiophen-2-ylphenyl)anilino)-8-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)c2sc3ccc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2sc3ccc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2cccc3oc4ccccc4c23)c2sc3ccc(N(c4ccccc4)c4cccc5c4oc4c6ccccc6ccc54)cc3c2c1)C(F)(F)F
InChIInChI=1S/C61H38F3N3O3S3.C53H31F3N2O5S2.C49H29F3N2O3S4/c62-61(63,64)73(68,69)70-47-37-53-52-36-46(65(41-14-4-1-5-15-41)45-29-31-55-50(35-45)48-20-10-12-22-54(48)67(55)43-18-8-3-9-19-43)30-33-59(52)72-60(53)56(38-47)66(42-16-6-2-7-17-42)44-27-24-39(25-28-44)40-26-32-58-51(34-40)49-21-11-13-23-57(49)71-58;54-53(55,56)65(59,60)63-36-30-42-41-29-35(57(33-14-3-1-4-15-33)44-22-11-20-38-39-27-25-32-13-7-8-18-37(32)50(39)62-51(38)44)26-28-48(41)64-52(42)45(31-36)58(34-16-5-2-6-17-34)43-21-12-24-47-49(43)40-19-9-10-23-46(40)61-47;50-49(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/h1-38H;1-31H;1-29H
InChIKeyRAZRRSMTKSPPIM-UHFFFAOYSA-N
XLogP50.49
TPSA180.76 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms199
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002790.20
LogP ≤ 550.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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-dibenzofuran-1-ylanilino)-8-(N-naphtho[1,2-b][1]benzofuran-10-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-(4-dibenzothiophen-2-ylphenyl)anilino)-8-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[8-naphtho[1,2-b][1]benzothiol-8-yl-4-(N-(9-phenyl-5,6-dihydrocarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 142310323
[10-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate
CID 142310341
[8-(9-dibenzothiophen-4-ylcarbazol-1-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311589
[10-(N-dibenzothiophen-2-ylanilino)-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate
CID 153311591
[8-(9-dibenzothiophen-4-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311657
[8-naphtho[1,2-b][1]benzothiol-8-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311670
[8-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenylcarbazol-1-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 157291177
[8-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-3-yl)amino]phenyl]-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[10-(N-dibenzofuran-3-ylanilino)-5-[3-(N-dibenzofuran-3-ylanilino)phenyl]naphtho[1,2-b][1]benzothiol-8-yl] trifluoromethanesulfonate;[10-(N-dibenzothiophen-3-ylanilino)-5-[4-(N-dibenzothiophen-2-ylanilino)phenyl]naphtho[1,2-b][1]benzothiol-8-yl] trifluoromethanesulfonate
CID 157482735
[8-dibenzofuran-1-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzofuran-1-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-2-ylanilino)-8-(9-phenylcarbazol-4-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-3-ylanilino)-8-(9-phenylcarbazol-4-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(11-phenylbenzo[a]carbazol-7-yl)-4-(N-[3-(9-phenylcarbazol-1-yl)phenyl]anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(7-phenylbenzo[c]carbazol-11-yl)-4-(4-phenyl-N-(2,3,4,5-tetradeuteriophenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 157536689
[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
12-[3-([1]Benzofuro[2,3-a]carbazol-12-yl)-2-(3,5-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(3,5-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(3,5-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole;9-[2-(2,6-difluorophenyl)-3-(2-methylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-2-methylcarbazole;9-[2-(2,6-difluorophenyl)-3-(3-methylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-3-methylcarbazole
CID 157918201
[8-(N-dibenzofuran-3-yl-4-phenylanilino)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(N-dibenzothiophen-3-ylanilino)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-phenylanilino)-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 158101219

Frequently Asked Questions

What is the IUPAC name of [4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-1-ylanilino)-8-(N-naphtho[1,2-b][1]benzofuran-10-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-(4-dibenzothiophen-2-ylphenyl)anilino)-8-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-1-ylanilino)-8-(N-naphtho[1,2-b][1]benzofuran-10-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-(4-dibenzothiophen-2-ylphenyl)anilino)-8-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 160574756) is [4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-1-ylanilino)-8-(N-naphtho[1,2-b][1]benzofuran-10-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-(4-dibenzothiophen-2-ylphenyl)anilino)-8-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-1-ylanilino)-8-(N-naphtho[1,2-b][1]benzofuran-10-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-(4-dibenzothiophen-2-ylphenyl)anilino)-8-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-1-ylanilino)-8-(N-naphtho[1,2-b][1]benzofuran-10-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-(4-dibenzothiophen-2-ylphenyl)anilino)-8-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)c2sc3ccc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2sc3ccc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2cccc3oc4ccccc4c23)c2sc3ccc(N(c4ccccc4)c4cccc5c4oc4c6ccccc6ccc54)cc3c2c1)C(F)(F)F.
What is the InChIKey of [4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-1-ylanilino)-8-(N-naphtho[1,2-b][1]benzofuran-10-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-(4-dibenzothiophen-2-ylphenyl)anilino)-8-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is RAZRRSMTKSPPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38F3N3O3S3.C53H31F3N2O5S2.C49H29F3N2O3S4/c62-61(63,64)73(68,69)70-47-37-53-52-36-46(65(41-14-4-1-5-15-41)45-29-31-55-50(35-45)48-20-10-12-22-54(48)67(55)43-18-8-3-9-19-43)30-33-59(52)72-60(53)56(38-47)66(42-16-6-2-7-17-42)44-27-24-39(25-28-44)40-26-32-58-51(34-40)49-21-11-13-23-57(49)71-58;54-53(55,56)65(59,60)63-36-30-42-41-29-35(57(33-14-3-1-4-15-33)44-22-11-20-38-39-27-25-32-13-7-8-18-37(32)50(39)62-51(38)44)26-28-48(41)64-52(42)45(31-36)58(34-16-5-2-6-17-34)43-21-12-24-47-49(43)40-19-9-10-23-46(40)61-47;50-49(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/h1-38H;1-31H;1-29H.
What are the key properties of [4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-1-ylanilino)-8-(N-naphtho[1,2-b][1]benzofuran-10-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-(4-dibenzothiophen-2-ylphenyl)anilino)-8-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
[4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-1-ylanilino)-8-(N-naphtho[1,2-b][1]benzofuran-10-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-(4-dibenzothiophen-2-ylphenyl)anilino)-8-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 2790.20 g/mol, XLogP of 50.49, 26 rotatable bonds, 0 hydrogen bond donors, and 24 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-dibenzofuran-1-ylanilino)-8-(N-naphtho[1,2-b][1]benzofuran-10-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-(4-dibenzothiophen-2-ylphenyl)anilino)-8-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 160574756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).