[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl] trifluoromethanesulfonate

C47H26F3NO5S2 — CID 153311615

IUPAC[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)c2oc3ccc(-c4c5ccccc5cc5c4sc4ccccc45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C47H26F3NO5S2/c48-47(49,50)58(52,53)56-31-25-37-36-23-28(44-32-13-5-4-10-27(32)22-38-35-15-7-9-17-43(35)57-46(38)44)18-21-41(36)55-45(37)39(26-31)51(29-11-2-1-3-12-29)30-19-20-34-33-14-6-8-16-40(33)54-42(34)24-30/h1-26H
InChIKeyHZHBGFHBRDCSJQ-UHFFFAOYSA-N
MW805.86 g/mol
LogP14.37
Rot. Bonds6

About [4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl] trifluoromethanesulfonate

[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl] trifluoromethanesulfonate (PubChem CID 153311615) has the molecular formula C47H26F3NO5S2 and a molecular weight of 805.86 g/mol. Its IUPAC name is [4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl] trifluoromethanesulfonate
PubChem CID153311615
Molecular FormulaC47H26F3NO5S2
Molecular Weight805.86 g/mol
Exact Mass805.12
IUPAC Name[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)c2oc3ccc(-c4c5ccccc5cc5c4sc4ccccc45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C47H26F3NO5S2/c48-47(49,50)58(52,53)56-31-25-37-36-23-28(44-32-13-5-4-10-27(32)22-38-35-15-7-9-17-43(35)57-46(38)44)18-21-41(36)55-45(37)39(26-31)51(29-11-2-1-3-12-29)30-19-20-34-33-14-6-8-16-40(33)54-42(34)24-30/h1-26H
InChIKeyHZHBGFHBRDCSJQ-UHFFFAOYSA-N
XLogP14.37
TPSA72.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.86
LogP ≤ 514.37
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

6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine
CID 90263667
6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine
CID 90263833
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
[8-naphtho[1,2-b][1]benzothiol-8-yl-4-(N-(9-phenyl-5,6-dihydrocarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 142310323
8-N,15-N-bis(4-fluorophenyl)-8-N,15-N-bis(4-phenylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,15-diamine
CID 147671064
[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
[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311565
[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-phenylanilino)-8-spiro[benzo[c]fluorene-7,9'-fluorene]-10-yldibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311570
[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

Frequently Asked Questions

What is the IUPAC name of [4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl] trifluoromethanesulfonate (CID 153311615) is [4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)c2oc3ccc(-c4c5ccccc5cc5c4sc4ccccc45)cc3c2c1)C(F)(F)F.
What is the InChIKey of [4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl] trifluoromethanesulfonate?
The InChIKey is HZHBGFHBRDCSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H26F3NO5S2/c48-47(49,50)58(52,53)56-31-25-37-36-23-28(44-32-13-5-4-10-27(32)22-38-35-15-7-9-17-43(35)57-46(38)44)18-21-41(36)55-45(37)39(26-31)51(29-11-2-1-3-12-29)30-19-20-34-33-14-6-8-16-40(33)54-42(34)24-30/h1-26H.
What are the key properties of [4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl] trifluoromethanesulfonate?
[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl] trifluoromethanesulfonate has a molecular weight of 805.86 g/mol, XLogP of 14.37, 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-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).