[8-dibenzofuran-1-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

C43H26F3NO4S2 — CID 153311663

IUPAC[8-dibenzofuran-1-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c2sc3ccc(-c4cccc5oc6ccccc6c45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C43H26F3NO4S2/c44-43(45,46)53(48,49)51-32-25-36-35-24-29(33-15-9-17-39-41(33)34-14-7-8-16-38(34)50-39)20-23-40(35)52-42(36)37(26-32)47(30-12-5-2-6-13-30)31-21-18-28(19-22-31)27-10-3-1-4-11-27/h1-26H
InChIKeyGMBDLKIOTGFZQF-UHFFFAOYSA-N
MW741.81 g/mol
LogP12.99
Rot. Bonds7

About [8-dibenzofuran-1-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

[8-dibenzofuran-1-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 153311663) has the molecular formula C43H26F3NO4S2 and a molecular weight of 741.81 g/mol. Its IUPAC name is [8-dibenzofuran-1-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-dibenzofuran-1-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
PubChem CID153311663
Molecular FormulaC43H26F3NO4S2
Molecular Weight741.81 g/mol
Exact Mass741.13
IUPAC Name[8-dibenzofuran-1-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c2sc3ccc(-c4cccc5oc6ccccc6c45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C43H26F3NO4S2/c44-43(45,46)53(48,49)51-32-25-36-35-24-29(33-15-9-17-39-41(33)34-14-7-8-16-38(34)50-39)20-23-40(35)52-42(36)37(26-32)47(30-12-5-2-6-13-30)31-21-18-28(19-22-31)27-10-3-1-4-11-27/h1-26H
InChIKeyGMBDLKIOTGFZQF-UHFFFAOYSA-N
XLogP12.99
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.81
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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(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
12-N,18-N-bis(2,5-diphenylphenyl)-7,17-difluoro-15,15-diphenyl-12-N,18-N-bis(4-propan-2-ylphenyl)-26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4(9),5,7,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 141638915
benzene;[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate;ethane;(2Z,4Z)-hepta-2,4-diene
CID 145169940

Frequently Asked Questions

What is the IUPAC name of [8-dibenzofuran-1-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8-dibenzofuran-1-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 153311663) is [8-dibenzofuran-1-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-dibenzofuran-1-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-dibenzofuran-1-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c2sc3ccc(-c4cccc5oc6ccccc6c45)cc3c2c1)C(F)(F)F.
What is the InChIKey of [8-dibenzofuran-1-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is GMBDLKIOTGFZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26F3NO4S2/c44-43(45,46)53(48,49)51-32-25-36-35-24-29(33-15-9-17-39-41(33)34-14-7-8-16-38(34)50-39)20-23-40(35)52-42(36)37(26-32)47(30-12-5-2-6-13-30)31-21-18-28(19-22-31)27-10-3-1-4-11-27/h1-26H.
What are the key properties of [8-dibenzofuran-1-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
[8-dibenzofuran-1-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 741.81 g/mol, XLogP of 12.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-dibenzofuran-1-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).