[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate

C43H24F3NO4S3 — CID 153311565

IUPAC[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2oc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C43H24F3NO4S3/c44-43(45,46)54(48,49)51-29-23-35-33-20-25(26-15-19-40-34(21-26)31-11-5-7-13-39(31)52-40)14-18-37(33)50-42(35)36(24-29)47(27-8-2-1-3-9-27)28-16-17-32-30-10-4-6-12-38(30)53-41(32)22-28/h1-24H
InChIKeyMYSJXQJFWLATJW-UHFFFAOYSA-N
MW771.86 g/mol
LogP13.69
Rot. Bonds6

About [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate

[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate (PubChem CID 153311565) has the molecular formula C43H24F3NO4S3 and a molecular weight of 771.86 g/mol. Its IUPAC name is [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
PubChem CID153311565
Molecular FormulaC43H24F3NO4S3
Molecular Weight771.86 g/mol
Exact Mass771.08
IUPAC Name[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2oc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C43H24F3NO4S3/c44-43(45,46)54(48,49)51-29-23-35-33-20-25(26-15-19-40-34(21-26)31-11-5-7-13-39(31)52-40)14-18-37(33)50-42(35)36(24-29)47(27-8-2-1-3-9-27)28-16-17-32-30-10-4-6-12-38(30)53-41(32)22-28/h1-24H
InChIKeyMYSJXQJFWLATJW-UHFFFAOYSA-N
XLogP13.69
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.86
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(2-fluoro-4,6-diphenylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 90263814
5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260177
[4-(N-dibenzothiophen-2-ylanilino)-8-naphtho[2,3-b][1]benzothiol-1-yldibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311562
[4-(N-dibenzothiophen-2-ylanilino)-8-(11,11-diphenylbenzo[b]fluoren-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311563
[4-[Di(dibenzothiophen-2-yl)amino]-8-(12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311566
[4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-4-yldibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311574
[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
CID 153311578
[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
[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[1,2-b][1]benzothiol-5-yldibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311599
[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311600
[8-dibenzothiophen-2-yl-4-(N-phenanthren-9-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311602

Frequently Asked Questions

What is the IUPAC name of [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate (CID 153311565) is [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2oc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F.
What is the InChIKey of [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The InChIKey is MYSJXQJFWLATJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24F3NO4S3/c44-43(45,46)54(48,49)51-29-23-35-33-20-25(26-15-19-40-34(21-26)31-11-5-7-13-39(31)52-40)14-18-37(33)50-42(35)36(24-29)47(27-8-2-1-3-9-27)28-16-17-32-30-10-4-6-12-38(30)53-41(32)22-28/h1-24H.
What are the key properties of [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate has a molecular weight of 771.86 g/mol, XLogP of 13.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).