[8-(9,9-dimethylfluoren-4-yl)-4-(N-(9,9-dimethylfluoren-3-yl)anilino)dibenzofuran-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

C167H109F9N6O10S5 — CID 161411339

IUPAC[8-(9,9-dimethylfluoren-4-yl)-4-(N-(9,9-dimethylfluoren-3-yl)anilino)dibenzofuran-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
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccccc3)c3cc(OS(=O)(=O)C(F)(F)F)cc4c3oc3ccc(-c5cccc6c5-c5ccccc5C6(C)C)cc34)ccc21.O=S(=O)(Oc1cc(N(c2ccccc2)c2cccc(-c3cccc4c5ccccc5n(-c5ccccc5)c34)c2)c2sc3ccc(-c4cccc5c4c4ccc6ccccc6c4n5-c4ccccc4)cc3c2c1)C(F)(F)F.[2H]c1cc(N(c2ccc(-c3ccccc3)cc2)c2cc(OS(=O)(=O)C(F)(F)F)cc3c2sc2ccc(-c4cccc5c4c4c6ccccc6ccc4n5-c4ccccc4)cc23)c([2H])c([2H])c1[2H]
InChIInChI=1S/C65H40F3N3O3S2.C53H33F3N2O3S2.C49H36F3NO4S/c66-65(67,68)76(72,73)74-48-39-56-55-38-43(49-28-16-32-58-61(49)54-35-33-41-17-10-11-26-50(41)63(54)71(58)46-23-8-3-9-24-46)34-36-60(55)75-64(56)59(40-48)69(44-19-4-1-5-20-44)47-25-14-18-42(37-47)51-29-15-30-53-52-27-12-13-31-57(52)70(62(51)53)45-21-6-2-7-22-45;54-53(55,56)63(59,60)61-41-32-45-44-31-37(43-21-12-22-46-51(43)50-42-20-11-10-15-36(42)25-29-47(50)58(46)39-18-8-3-9-19-39)26-30-49(44)62-52(45)48(33-41)57(38-16-6-2-7-17-38)40-27-23-35(24-28-40)34-13-4-1-5-14-34;1-47(2)39-18-10-8-15-34(39)36-26-31(22-23-41(36)47)53(30-13-6-5-7-14-30)43-28-32(57-58(54,55)49(50,51)52)27-38-37-25-29(21-24-44(37)56-46(38)43)33-17-12-20-42-45(33)35-16-9-11-19-40(35)48(42,3)4/h1-40H;1-33H;5-28H,1-4H3/i;2D,6D,7D,16D;
InChIKeyVVMWAGWJSYBGEE-PNUAWVPDSA-N
MW2695.08 g/mol
LogP47.33
Rot. Bonds23

About [8-(9,9-dimethylfluoren-4-yl)-4-(N-(9,9-dimethylfluoren-3-yl)anilino)dibenzofuran-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

[8-(9,9-dimethylfluoren-4-yl)-4-(N-(9,9-dimethylfluoren-3-yl)anilino)dibenzofuran-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 (PubChem CID 161411339) has the molecular formula C167H109F9N6O10S5 and a molecular weight of 2695.08 g/mol. Its IUPAC name is [8-(9,9-dimethylfluoren-4-yl)-4-(N-(9,9-dimethylfluoren-3-yl)anilino)dibenzofuran-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.

Molecular Properties

Compound Name[8-(9,9-dimethylfluoren-4-yl)-4-(N-(9,9-dimethylfluoren-3-yl)anilino)dibenzofuran-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
PubChem CID161411339
Molecular FormulaC167H109F9N6O10S5
Molecular Weight2695.08 g/mol
Exact Mass2692.69
IUPAC Name[8-(9,9-dimethylfluoren-4-yl)-4-(N-(9,9-dimethylfluoren-3-yl)anilino)dibenzofuran-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
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccccc3)c3cc(OS(=O)(=O)C(F)(F)F)cc4c3oc3ccc(-c5cccc6c5-c5ccccc5C6(C)C)cc34)ccc21.O=S(=O)(Oc1cc(N(c2ccccc2)c2cccc(-c3cccc4c5ccccc5n(-c5ccccc5)c34)c2)c2sc3ccc(-c4cccc5c4c4ccc6ccccc6c4n5-c4ccccc4)cc3c2c1)C(F)(F)F.[2H]c1cc(N(c2ccc(-c3ccccc3)cc2)c2cc(OS(=O)(=O)C(F)(F)F)cc3c2sc2ccc(-c4cccc5c4c4c6ccccc6ccc4n5-c4ccccc4)cc23)c([2H])c([2H])c1[2H]
InChIInChI=1S/C65H40F3N3O3S2.C53H33F3N2O3S2.C49H36F3NO4S/c66-65(67,68)76(72,73)74-48-39-56-55-38-43(49-28-16-32-58-61(49)54-35-33-41-17-10-11-26-50(41)63(54)71(58)46-23-8-3-9-24-46)34-36-60(55)75-64(56)59(40-48)69(44-19-4-1-5-20-44)47-25-14-18-42(37-47)51-29-15-30-53-52-27-12-13-31-57(52)70(62(51)53)45-21-6-2-7-22-45;54-53(55,56)63(59,60)61-41-32-45-44-31-37(43-21-12-22-46-51(43)50-42-20-11-10-15-36(42)25-29-47(50)58(46)39-18-8-3-9-19-39)26-30-49(44)62-52(45)48(33-41)57(38-16-6-2-7-17-38)40-27-23-35(24-28-40)34-13-4-1-5-14-34;1-47(2)39-18-10-8-15-34(39)36-26-31(22-23-41(36)47)53(30-13-6-5-7-14-30)43-28-32(57-58(54,55)49(50,51)52)27-38-37-25-29(21-24-44(37)56-46(38)43)33-17-12-20-42-45(33)35-16-9-11-19-40(35)48(42,3)4/h1-40H;1-33H;5-28H,1-4H3/i;2D,6D,7D,16D;
InChIKeyVVMWAGWJSYBGEE-PNUAWVPDSA-N
XLogP47.33
TPSA167.76 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002695.08
LogP ≤ 547.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [8-(9,9-dimethylfluoren-4-yl)-4-(N-(9,9-dimethylfluoren-3-yl)anilino)dibenzofuran-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 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-methyl-9-phenylfluoren-3-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311561
[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-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311598
[4-(N-dibenzothiophen-4-ylanilino)-8-spiro[benzo[b]fluorene-11,9'-fluorene]-3'-yldibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311641
[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-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

Frequently Asked Questions

What is the IUPAC name of [8-(9,9-dimethylfluoren-4-yl)-4-(N-(9,9-dimethylfluoren-3-yl)anilino)dibenzofuran-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?
The IUPAC name of [8-(9,9-dimethylfluoren-4-yl)-4-(N-(9,9-dimethylfluoren-3-yl)anilino)dibenzofuran-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 161411339) is [8-(9,9-dimethylfluoren-4-yl)-4-(N-(9,9-dimethylfluoren-3-yl)anilino)dibenzofuran-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.
What is the SMILES notation for [8-(9,9-dimethylfluoren-4-yl)-4-(N-(9,9-dimethylfluoren-3-yl)anilino)dibenzofuran-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?
The canonical SMILES for [8-(9,9-dimethylfluoren-4-yl)-4-(N-(9,9-dimethylfluoren-3-yl)anilino)dibenzofuran-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 is CC1(C)c2ccccc2-c2cc(N(c3ccccc3)c3cc(OS(=O)(=O)C(F)(F)F)cc4c3oc3ccc(-c5cccc6c5-c5ccccc5C6(C)C)cc34)ccc21.O=S(=O)(Oc1cc(N(c2ccccc2)c2cccc(-c3cccc4c5ccccc5n(-c5ccccc5)c34)c2)c2sc3ccc(-c4cccc5c4c4ccc6ccccc6c4n5-c4ccccc4)cc3c2c1)C(F)(F)F.[2H]c1cc(N(c2ccc(-c3ccccc3)cc2)c2cc(OS(=O)(=O)C(F)(F)F)cc3c2sc2ccc(-c4cccc5c4c4c6ccccc6ccc4n5-c4ccccc4)cc23)c([2H])c([2H])c1[2H].
What is the InChIKey of [8-(9,9-dimethylfluoren-4-yl)-4-(N-(9,9-dimethylfluoren-3-yl)anilino)dibenzofuran-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?
The InChIKey is VVMWAGWJSYBGEE-PNUAWVPDSA-N. The full InChI is InChI=1S/C65H40F3N3O3S2.C53H33F3N2O3S2.C49H36F3NO4S/c66-65(67,68)76(72,73)74-48-39-56-55-38-43(49-28-16-32-58-61(49)54-35-33-41-17-10-11-26-50(41)63(54)71(58)46-23-8-3-9-24-46)34-36-60(55)75-64(56)59(40-48)69(44-19-4-1-5-20-44)47-25-14-18-42(37-47)51-29-15-30-53-52-27-12-13-31-57(52)70(62(51)53)45-21-6-2-7-22-45;54-53(55,56)63(59,60)61-41-32-45-44-31-37(43-21-12-22-46-51(43)50-42-20-11-10-15-36(42)25-29-47(50)58(46)39-18-8-3-9-19-39)26-30-49(44)62-52(45)48(33-41)57(38-16-6-2-7-17-38)40-27-23-35(24-28-40)34-13-4-1-5-14-34;1-47(2)39-18-10-8-15-34(39)36-26-31(22-23-41(36)47)53(30-13-6-5-7-14-30)43-28-32(57-58(54,55)49(50,51)52)27-38-37-25-29(21-24-44(37)56-46(38)43)33-17-12-20-42-45(33)35-16-9-11-19-40(35)48(42,3)4/h1-40H;1-33H;5-28H,1-4H3/i;2D,6D,7D,16D;.
What are the key properties of [8-(9,9-dimethylfluoren-4-yl)-4-(N-(9,9-dimethylfluoren-3-yl)anilino)dibenzofuran-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?
[8-(9,9-dimethylfluoren-4-yl)-4-(N-(9,9-dimethylfluoren-3-yl)anilino)dibenzofuran-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 has a molecular weight of 2695.08 g/mol, XLogP of 47.33, 23 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(9,9-dimethylfluoren-4-yl)-4-(N-(9,9-dimethylfluoren-3-yl)anilino)dibenzofuran-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 is sourced from PubChem (CID 161411339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).