[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate

C43H24F3NO4S3 — CID 153311678

IUPAC[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)c2sc3ccc(-c4cccc5sc6ccccc6c45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C43H24F3NO4S3/c44-43(45,46)54(48,49)51-28-23-34-33-21-25(29-13-8-16-40-41(29)32-12-5-7-15-38(32)52-40)17-20-39(33)53-42(34)35(24-28)47(26-9-2-1-3-10-26)27-18-19-31-30-11-4-6-14-36(30)50-37(31)22-27/h1-24H
InChIKeyLVNQNVZRLNCVSX-UHFFFAOYSA-N
MW771.86 g/mol
LogP13.69
Rot. Bonds6

About [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate

[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 153311678) has the molecular formula C43H24F3NO4S3 and a molecular weight of 771.86 g/mol. Its IUPAC name is [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate
PubChem CID153311678
Molecular FormulaC43H24F3NO4S3
Molecular Weight771.86 g/mol
Exact Mass771.08
IUPAC Name[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)c2sc3ccc(-c4cccc5sc6ccccc6c45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C43H24F3NO4S3/c44-43(45,46)54(48,49)51-28-23-34-33-21-25(29-13-8-16-40-41(29)32-12-5-7-15-38(32)52-40)17-20-39(33)53-42(34)35(24-28)47(26-9-2-1-3-10-26)27-18-19-31-30-11-4-6-14-36(30)50-37(31)22-27/h1-24H
InChIKeyLVNQNVZRLNCVSX-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

3-N-(4-fluorophenyl)-3-N-methyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenyldibenzofuran-3,7-diamine
CID 23593211
3-N-methyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine
CID 23593369
N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-3-amine
CID 90263863
[4-(4-dibenzofuran-4-yl-N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl] trifluoromethanesulfonate
CID 117976039
[4-[4-(4-dibenzofuran-4-yl-N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]phenyl] trifluoromethanesulfonate
CID 117976183
[5-[Dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate
CID 122634213
[4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenyl] trifluoromethanesulfonate
CID 122634247
12-N,18-N-bis(2-fluoro-4-phenylphenyl)-12-N,18-N,15,15-tetraphenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 124097894
12-N,18-N-bis(4-tert-butylphenyl)-15,15-bis(3-fluorophenyl)-12-N,18-N-bis(4-methyl-2-phenylphenyl)-26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 124176656
12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N-[2-(3-fluorophenyl)-4-methylphenyl]-18-N-(4-methyl-2-phenylphenyl)-15-phenyl-26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 124176761
12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N-bis(4-methyl-2-phenylphenyl)-15-phenyl-26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 126651779
N-(4-tert-butylphenyl)-15,15-bis(3-fluorophenyl)-N-(4-methyl-2-phenylphenyl)-26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaen-18-amine
CID 129130349

Frequently Asked Questions

What is the IUPAC name of [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate (CID 153311678) is [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)c2sc3ccc(-c4cccc5sc6ccccc6c45)cc3c2c1)C(F)(F)F.
What is the InChIKey of [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is LVNQNVZRLNCVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24F3NO4S3/c44-43(45,46)54(48,49)51-28-23-34-33-21-25(29-13-8-16-40-41(29)32-12-5-7-15-38(32)52-40)17-20-39(33)53-42(34)35(24-28)47(26-9-2-1-3-10-26)27-18-19-31-30-11-4-6-14-36(30)50-37(31)22-27/h1-24H.
What are the key properties of [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate?
[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-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 [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).