[4-(N-dibenzofuran-3-ylanilino)-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-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate

C51H28F3NO5S2 — CID 153311659

IUPAC[4-(N-dibenzofuran-3-ylanilino)-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-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)c2sc3ccc(-c4cc5c(oc6ccc7ccccc7c65)c5ccccc45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C51H28F3NO5S2/c52-51(53,54)62(56,57)60-33-26-41-40-24-30(39-28-42-48-34-13-5-4-10-29(34)18-22-45(48)59-49(42)38-16-7-6-14-35(38)39)19-23-47(40)61-50(41)43(27-33)55(31-11-2-1-3-12-31)32-20-21-37-36-15-8-9-17-44(36)58-46(37)25-32/h1-28H
InChIKeyOQWZTWDIRHKANG-UHFFFAOYSA-N
MW855.92 g/mol
LogP15.52
Rot. Bonds6

About [4-(N-dibenzofuran-3-ylanilino)-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-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate

[4-(N-dibenzofuran-3-ylanilino)-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-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 153311659) has the molecular formula C51H28F3NO5S2 and a molecular weight of 855.92 g/mol. Its IUPAC name is [4-(N-dibenzofuran-3-ylanilino)-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-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(N-dibenzofuran-3-ylanilino)-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-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
PubChem CID153311659
Molecular FormulaC51H28F3NO5S2
Molecular Weight855.92 g/mol
Exact Mass855.14
IUPAC Name[4-(N-dibenzofuran-3-ylanilino)-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-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)c2sc3ccc(-c4cc5c(oc6ccc7ccccc7c65)c5ccccc45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C51H28F3NO5S2/c52-51(53,54)62(56,57)60-33-26-41-40-24-30(39-28-42-48-34-13-5-4-10-29(34)18-22-45(48)59-49(42)38-16-7-6-14-35(38)39)19-23-47(40)61-50(41)43(27-33)55(31-11-2-1-3-12-31)32-20-21-37-36-15-8-9-17-44(36)58-46(37)25-32/h1-28H
InChIKeyOQWZTWDIRHKANG-UHFFFAOYSA-N
XLogP15.52
TPSA72.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.92
LogP ≤ 515.52
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'}

Analyze [4-(N-dibenzofuran-3-ylanilino)-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-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-1-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-1-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 157306583
[8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311647
[4-(N-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 157071880
[8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311598
[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 153311683
[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-8-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 159461814
N-naphthalen-1-yl-5-phenyl-N-(5-phenylnaphtho[1,2-b][1]benzothiol-8-yl)naphtho[1,2-b][1]benzofuran-8-amine
CID 118616463
N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-9-amine
CID 176616609
[8-(7-phenylbenzo[c]carbazol-11-yl)-4-(4-phenyl-N-(2,3,4,5-tetradeuteriophenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 153311679
[5-(N-dibenzofuran-2-yl-4-naphthalen-1-ylanilino)-2-(N-phenylanilino)phenyl] trifluoromethanesulfonate
CID 122634297
N-[4-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)phenyl]phenyl]-N-phenylnaphtho[2,1-b][1]benzofuran-9-amine
CID 158070951
N-dibenzothiophen-3-yl-N-phenyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-6-amine;6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N,12,24-tetraphenyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4(9),5,7,10,12,14(22),16(21),17,19,23-undecaene-6,18-diamine;6-N,18-N-di(dibenzothiophen-2-yl)-6-N,18-N-dinaphthalen-2-yl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene-6,18-diamine;6-N,18-N-di(dibenzothiophen-3-yl)-6-N,18-N-diphenyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene-6,18-diamine
CID 163578656

Frequently Asked Questions

What is the IUPAC name of [4-(N-dibenzofuran-3-ylanilino)-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-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(N-dibenzofuran-3-ylanilino)-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-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 153311659) is [4-(N-dibenzofuran-3-ylanilino)-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-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(N-dibenzofuran-3-ylanilino)-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-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(N-dibenzofuran-3-ylanilino)-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-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)c2sc3ccc(-c4cc5c(oc6ccc7ccccc7c65)c5ccccc45)cc3c2c1)C(F)(F)F.
What is the InChIKey of [4-(N-dibenzofuran-3-ylanilino)-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-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is OQWZTWDIRHKANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H28F3NO5S2/c52-51(53,54)62(56,57)60-33-26-41-40-24-30(39-28-42-48-34-13-5-4-10-29(34)18-22-45(48)59-49(42)38-16-7-6-14-35(38)39)19-23-47(40)61-50(41)43(27-33)55(31-11-2-1-3-12-31)32-20-21-37-36-15-8-9-17-44(36)58-46(37)25-32/h1-28H.
What are the key properties of [4-(N-dibenzofuran-3-ylanilino)-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-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate?
[4-(N-dibenzofuran-3-ylanilino)-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-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 855.92 g/mol, XLogP of 15.52, 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-(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-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).