[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

C141H84F9N5O10S8 — CID 161496399

IUPAC[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
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c2sc3ccc(-c4cccc5oc6ccccc6c45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2sc3ccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2sc3ccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc3c2c1)C(F)(F)F
InChIInChI=1S/2C49H29F3N2O3S3.C43H26F3NO4S2/c50-49(51,52)60(55,56)57-34-28-40-39-26-30(35-18-11-20-42-47(35)38-17-7-9-19-41(38)54(42)32-14-5-2-6-15-32)22-25-45(39)59-48(40)43(29-34)53(31-12-3-1-4-13-31)33-23-24-37-36-16-8-10-21-44(36)58-46(37)27-33;50-49(51,52)60(55,56)57-34-28-40-38-26-30(35-18-11-20-42-47(35)37-17-7-9-19-41(37)54(42)32-14-5-2-6-15-32)22-24-46(38)59-48(40)43(29-34)53(31-12-3-1-4-13-31)33-23-25-45-39(27-33)36-16-8-10-21-44(36)58-45;44-43(45,46)53(48,49)51-32-25-36-35-24-29(33-15-9-17-39-41(33)34-14-7-8-16-38(34)50-39)20-23-40(35)52-42(36)37(26-32)47(30-12-5-2-6-13-30)31-21-18-28(19-22-31)27-10-3-1-4-11-27/h2*1-29H;1-26H
InChIKeyWGGNCVMAWAVEHZ-UHFFFAOYSA-N
MW2435.77 g/mol
LogP42.76
Rot. Bonds21

About [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-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 (PubChem CID 161496399) has the molecular formula C141H84F9N5O10S8 and a molecular weight of 2435.77 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID161496399
Molecular FormulaC141H84F9N5O10S8
Molecular Weight2435.77 g/mol
Exact Mass2433.38
IUPAC Name[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
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c2sc3ccc(-c4cccc5oc6ccccc6c45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2sc3ccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2sc3ccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc3c2c1)C(F)(F)F
InChIInChI=1S/2C49H29F3N2O3S3.C43H26F3NO4S2/c50-49(51,52)60(55,56)57-34-28-40-39-26-30(35-18-11-20-42-47(35)38-17-7-9-19-41(38)54(42)32-14-5-2-6-15-32)22-25-45(39)59-48(40)43(29-34)53(31-12-3-1-4-13-31)33-23-24-37-36-16-8-10-21-44(36)58-46(37)27-33;50-49(51,52)60(55,56)57-34-28-40-38-26-30(35-18-11-20-42-47(35)37-17-7-9-19-41(37)54(42)32-14-5-2-6-15-32)22-24-46(38)59-48(40)43(29-34)53(31-12-3-1-4-13-31)33-23-25-45-39(27-33)36-16-8-10-21-44(36)58-45;44-43(45,46)53(48,49)51-32-25-36-35-24-29(33-15-9-17-39-41(33)34-14-7-8-16-38(34)50-39)20-23-40(35)52-42(36)37(26-32)47(30-12-5-2-6-13-30)31-21-18-28(19-22-31)27-10-3-1-4-11-27/h2*1-29H;1-26H
InChIKeyWGGNCVMAWAVEHZ-UHFFFAOYSA-N
XLogP42.76
TPSA162.83 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002435.77
LogP ≤ 542.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

4-([1]Benzofuro[3,2-c]carbazol-5-yl)-3-[2-[3-[5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-cyanophenyl]-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[2,3-g]carbazol-3-yl]-[1]benzofuro[3,2-c]carbazol-5-yl]-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499590
[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
[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-[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-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
[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
[8-(9,9-dimethylfluoren-3-yl)-4-(N-(9,9-dimethylfluoren-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(9,9-diphenylfluoren-3-yl)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-methyl-9-phenylfluoren-3-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 158905392
[10-(N-dibenzothiophen-2-ylanilino)-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate;[10-(N-naphthalen-2-ylanilino)-5-(5-phenylbenzo[b]carbazol-2-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate;[8-(7-phenylbenzo[c]carbazol-10-yl)-4-(4-phenyl-N-(2,3,4,5-tetradeuteriophenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 159758294
[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-4-yldibenzofuran-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[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;[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
CID 160039349
7,7-Dimethyl-5-[4-(2,3,4,5,6-pentafluorophenyl)-2,6-bis(trifluoromethyl)phenyl]indeno[2,1-b]carbazole;7-[2,4-dimethyl-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-[1]benzofuro[2,3-b]carbazole;9-[2,4-dimethyl-6-(2,3,4,5,6-pentafluorophenyl)phenyl]carbazole;5-[4-(2,3,4,5,6-pentafluorophenyl)-2,6-bis(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 160267457
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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 (CID 161496399) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c2sc3ccc(-c4cccc5oc6ccccc6c45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2sc3ccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2sc3ccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc3c2c1)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is WGGNCVMAWAVEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C49H29F3N2O3S3.C43H26F3NO4S2/c50-49(51,52)60(55,56)57-34-28-40-39-26-30(35-18-11-20-42-47(35)38-17-7-9-19-41(38)54(42)32-14-5-2-6-15-32)22-25-45(39)59-48(40)43(29-34)53(31-12-3-1-4-13-31)33-23-24-37-36-16-8-10-21-44(36)58-46(37)27-33;50-49(51,52)60(55,56)57-34-28-40-38-26-30(35-18-11-20-42-47(35)37-17-7-9-19-41(37)54(42)32-14-5-2-6-15-32)22-24-46(38)59-48(40)43(29-34)53(31-12-3-1-4-13-31)33-23-25-45-39(27-33)36-16-8-10-21-44(36)58-45;44-43(45,46)53(48,49)51-32-25-36-35-24-29(33-15-9-17-39-41(33)34-14-7-8-16-38(34)50-39)20-23-40(35)52-42(36)37(26-32)47(30-12-5-2-6-13-30)31-21-18-28(19-22-31)27-10-3-1-4-11-27/h2*1-29H;1-26H.
What are the key properties of [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-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 has a molecular weight of 2435.77 g/mol, XLogP of 42.76, 21 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 161496399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).