[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
C141H90F9N7O10S7 — CID 158101219
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[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
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)oc4ccccc45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(N(c4ccccc4)c4ccc5c(c4)sc4ccccc45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(N(c4ccccc4)c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C49H32F3N3O3S2.C49H31F3N2O4S2.C43H27F3N2O3S3/c50-49(51,52)60(56,57)58-39-31-43-42-29-37(26-28-47(42)59-48(43)46(32-39)54(34-17-7-2-8-18-34)35-19-9-3-10-20-35)53(33-15-5-1-6-16-33)38-25-27-41-40-23-13-14-24-44(40)55(45(41)30-38)36-21-11-4-12-22-36;50-49(51,52)60(55,56)58-39-30-43-42-28-37(25-27-47(42)59-48(43)44(31-39)54(34-14-6-2-7-15-34)35-16-8-3-9-17-35)53(36-22-20-33(21-23-36)32-12-4-1-5-13-32)38-24-26-41-40-18-10-11-19-45(40)57-46(41)29-38;44-43(45,46)54(49,50)51-33-26-37-36-24-31(47(28-12-4-1-5-13-28)32-20-22-35-34-18-10-11-19-39(34)52-41(35)25-32)21-23-40(36)53-42(37)38(27-33)48(29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-32H;1-31H;1-27H
InChIKeyFPGWQBXTZHXPKW-UHFFFAOYSA-N
MW2437.76 g/mol
LogP42.70
Rot. Bonds26
About [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
[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 (PubChem CID 158101219) has the molecular formula C141H90F9N7O10S7 and a molecular weight of 2437.76 g/mol. Its IUPAC name is [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.
Molecular Properties
| Compound Name | [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 |
|---|---|
| PubChem CID | 158101219 |
| Molecular Formula | C141H90F9N7O10S7 |
| Molecular Weight | 2437.76 g/mol |
| Exact Mass | 2435.47 |
| IUPAC Name | [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 |
| SMILES | O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)oc4ccccc45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(N(c4ccccc4)c4ccc5c(c4)sc4ccccc45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(N(c4ccccc4)c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3c2c1)C(F)(F)F |
| InChI | InChI=1S/C49H32F3N3O3S2.C49H31F3N2O4S2.C43H27F3N2O3S3/c50-49(51,52)60(56,57)58-39-31-43-42-29-37(26-28-47(42)59-48(43)46(32-39)54(34-17-7-2-8-18-34)35-19-9-3-10-20-35)53(33-15-5-1-6-16-33)38-25-27-41-40-23-13-14-24-44(40)55(45(41)30-38)36-21-11-4-12-22-36;50-49(51,52)60(55,56)58-39-30-43-42-28-37(25-27-47(42)59-48(43)44(31-39)54(34-14-6-2-7-15-34)35-16-8-3-9-17-35)53(36-22-20-33(21-23-36)32-12-4-1-5-13-32)38-24-26-41-40-18-10-11-19-45(40)57-46(41)29-38;44-43(45,46)54(49,50)51-33-26-37-36-24-31(47(28-12-4-1-5-13-28)32-20-22-35-34-18-10-11-19-39(34)52-41(35)25-32)21-23-40(36)53-42(37)38(27-33)48(29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-32H;1-31H;1-27H |
| InChIKey | FPGWQBXTZHXPKW-UHFFFAOYSA-N |
| XLogP | 42.70 |
| TPSA | 167.62 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 174 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2437.76 |
| LogP ≤ 5 | 42.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 21 |
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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)oc4ccccc45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(N(c4ccccc4)c4ccc5c(c4)sc4ccccc45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(N(c4ccccc4)c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3c2c1)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is FPGWQBXTZHXPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32F3N3O3S2.C49H31F3N2O4S2.C43H27F3N2O3S3/c50-49(51,52)60(56,57)58-39-31-43-42-29-37(26-28-47(42)59-48(43)46(32-39)54(34-17-7-2-8-18-34)35-19-9-3-10-20-35)53(33-15-5-1-6-16-33)38-25-27-41-40-23-13-14-24-44(40)55(45(41)30-38)36-21-11-4-12-22-36;50-49(51,52)60(55,56)58-39-30-43-42-28-37(25-27-47(42)59-48(43)44(31-39)54(34-14-6-2-7-15-34)35-16-8-3-9-17-35)53(36-22-20-33(21-23-36)32-12-4-1-5-13-32)38-24-26-41-40-18-10-11-19-45(40)57-46(41)29-38;44-43(45,46)54(49,50)51-33-26-37-36-24-31(47(28-12-4-1-5-13-28)32-20-22-35-34-18-10-11-19-39(34)52-41(35)25-32)21-23-40(36)53-42(37)38(27-33)48(29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-32H;1-31H;1-27H.
What are the key properties of [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?
[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 has a molecular weight of 2437.76 g/mol, XLogP of 42.70, 26 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 158101219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158101219 — identifiers, structure, computed properties (public domain)
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