[7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate

C47H29F3N4O4S2 — CID 162473441

IUPAC[7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2c(c1)sc1cc(-c3cccc(N(c4ccncc4)c4cnc5oc6ccccc6c5c4)c3)ccc12)C(F)(F)F
InChIInChI=1S/C47H29F3N4O4S2/c48-47(49,50)60(55,56)58-37-27-41(54(32-11-3-1-4-12-32)33-13-5-2-6-14-33)45-39-19-18-31(25-43(39)59-44(45)28-37)30-10-9-15-35(24-30)53(34-20-22-51-23-21-34)36-26-40-38-16-7-8-17-42(38)57-46(40)52-29-36/h1-29H
InChIKeyMTACRBQRDHPHDR-UHFFFAOYSA-N
MW834.90 g/mol
LogP13.58
Rot. Bonds9

About [7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate

[7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate (PubChem CID 162473441) has the molecular formula C47H29F3N4O4S2 and a molecular weight of 834.90 g/mol. Its IUPAC name is [7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate
PubChem CID162473441
Molecular FormulaC47H29F3N4O4S2
Molecular Weight834.90 g/mol
Exact Mass834.16
IUPAC Name[7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2c(c1)sc1cc(-c3cccc(N(c4ccncc4)c4cnc5oc6ccccc6c5c4)c3)ccc12)C(F)(F)F
InChIInChI=1S/C47H29F3N4O4S2/c48-47(49,50)60(55,56)58-37-27-41(54(32-11-3-1-4-12-32)33-13-5-2-6-14-33)45-39-19-18-31(25-43(39)59-44(45)28-37)30-10-9-15-35(24-30)53(34-20-22-51-23-21-34)36-26-40-38-16-7-8-17-42(38)57-46(40)52-29-36/h1-29H
InChIKeyMTACRBQRDHPHDR-UHFFFAOYSA-N
XLogP13.58
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.90
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-(N-phenylanilino)dibenzothiophen-3-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
CID 157482738
7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-N,1-N,3-N-triphenyl-3-N-(9-phenylcarbazol-1-yl)dibenzothiophene-1,3-diamine
CID 160719841
3-benzyldibenzothiophene;N-phenyldibenzothiophen-1-amine;N-phenyldibenzothiophen-2-amine;N-phenyldibenzothiophen-4-amine;N-pyridin-4-yl-[1]benzofuro[2,3-b]pyridin-3-amine
CID 163722044

Frequently Asked Questions

What is the IUPAC name of [7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate?
The IUPAC name of [7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate (CID 162473441) is [7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2c(c1)sc1cc(-c3cccc(N(c4ccncc4)c4cnc5oc6ccccc6c5c4)c3)ccc12)C(F)(F)F.
What is the InChIKey of [7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate?
The InChIKey is MTACRBQRDHPHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29F3N4O4S2/c48-47(49,50)60(55,56)58-37-27-41(54(32-11-3-1-4-12-32)33-13-5-2-6-14-33)45-39-19-18-31(25-43(39)59-44(45)28-37)30-10-9-15-35(24-30)53(34-20-22-51-23-21-34)36-26-40-38-16-7-8-17-42(38)57-46(40)52-29-36/h1-29H.
What are the key properties of [7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate?
[7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate has a molecular weight of 834.90 g/mol, XLogP of 13.58, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 162473441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).