[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

C59H36F3N5O4S2 — CID 157482738

IUPAC[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
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c2sc3ccc(-c4cccc(N(c5cccnc5)c5cnc6oc7ccccc7c6c5)c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C59H36F3N5O4S2/c60-59(61,62)73(68,69)71-45-33-50-49-30-38(37-13-11-18-41(29-37)65(43-19-12-28-63-35-43)44-31-51-48-21-8-10-23-55(48)70-58(51)64-36-44)24-27-56(49)72-57(50)54(34-45)66(39-14-3-1-4-15-39)42-25-26-47-46-20-7-9-22-52(46)67(53(47)32-42)40-16-5-2-6-17-40/h1-36H
InChIKeyZNMQKKKKXGNWTQ-UHFFFAOYSA-N
MW1000.10 g/mol
LogP16.68
Rot. Bonds10

About [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

[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 (PubChem CID 157482738) has the molecular formula C59H36F3N5O4S2 and a molecular weight of 1000.10 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID157482738
Molecular FormulaC59H36F3N5O4S2
Molecular Weight1000.10 g/mol
Exact Mass999.22
IUPAC Name[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
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c2sc3ccc(-c4cccc(N(c5cccnc5)c5cnc6oc7ccccc7c6c5)c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C59H36F3N5O4S2/c60-59(61,62)73(68,69)71-45-33-50-49-30-38(37-13-11-18-41(29-37)65(43-19-12-28-63-35-43)44-31-51-48-21-8-10-23-55(48)70-58(51)64-36-44)24-27-56(49)72-57(50)54(34-45)66(39-14-3-1-4-15-39)42-25-26-47-46-20-7-9-22-52(46)67(53(47)32-42)40-16-5-2-6-17-40/h1-36H
InChIKeyZNMQKKKKXGNWTQ-UHFFFAOYSA-N
XLogP16.68
TPSA93.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.10
LogP ≤ 516.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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-[4-[N-([1]benzothiolo[3,2-b]pyridin-8-yl)anilino]phenyl]-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-2-ylanilino)-8-[3-(N-(9-phenylcarbazol-4-yl)anilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-4-ylanilino)-8-[2-(N-isoquinolin-8-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 160972853
[4-(N-dibenzofuran-2-ylanilino)-8-[3-(N-(9-phenylcarbazol-4-yl)anilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 160972856
[7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate
CID 162473441
5-Dibenzofuran-2-yl-8-(8-pyridin-2-yldibenzothiophen-2-yl)pyrido[4,3-b]indole
CID 58501593
5-[(1Z,3E)-1-[5-[3-(8-pyrido[3,2-b]indol-5-yldibenzofuran-2-yl)phenyl]-1-benzothiophen-2-yl]penta-1,3-dien-3-yl]pyrido[3,2-b]indole
CID 88569208
6-[3-(8-Dibenzofuran-2-yldibenzothiophen-2-yl)carbazol-9-yl]-[1]benzofuro[2,3-b]pyridine
CID 89850024
6-[3-[3-(3-Dibenzothiophen-4-ylphenyl)phenyl]carbazol-9-yl]-[1]benzofuro[2,3-b]pyridine
CID 89850029
N-[3-[6-carbazol-9-yl-9-(6-phenyl-[1]benzofuro[2,3-b]pyridin-3-yl)carbazol-3-yl]phenyl]-N,8-diphenyl-[1]benzothiolo[3,2-c]pyridin-4-amine
CID 91062290
24-(3,5-Dipyridin-4-ylphenyl)-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 117851546
18-Pyridin-3-yl-9-oxa-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 118634796
18-Pyridin-4-yl-9-oxa-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 118634802

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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 (CID 157482738) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c2sc3ccc(-c4cccc(N(c5cccnc5)c5cnc6oc7ccccc7c6c5)c4)cc3c2c1)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is ZNMQKKKKXGNWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36F3N5O4S2/c60-59(61,62)73(68,69)71-45-33-50-49-30-38(37-13-11-18-41(29-37)65(43-19-12-28-63-35-43)44-31-51-48-21-8-10-23-55(48)70-58(51)64-36-44)24-27-56(49)72-57(50)54(34-45)66(39-14-3-1-4-15-39)42-25-26-47-46-20-7-9-22-52(46)67(53(47)32-42)40-16-5-2-6-17-40/h1-36H.
What are the key properties of [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?
[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 has a molecular weight of 1000.10 g/mol, XLogP of 16.68, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 157482738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).