[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

C57H30F3NO5S3 — CID 153311578

IUPAC[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
SMILESO=S(=O)(Oc1cc(N(c2ccc3sc4ccccc4c3c2)c2ccc3sc4ccccc4c3c2)c2oc3ccc(-c4cc5ccccc5c5c4oc4c6ccccc6ccc45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C57H30F3NO5S3/c58-57(59,60)69(62,63)66-36-29-46-43-26-33(42-25-32-10-2-3-11-37(32)53-41-21-17-31-9-1-4-12-38(31)54(41)65-56(42)53)18-22-48(43)64-55(46)47(30-36)61(34-19-23-51-44(27-34)39-13-5-7-15-49(39)67-51)35-20-24-52-45(28-35)40-14-6-8-16-50(40)68-52/h1-30H
InChIKeyCKWQTGAPHIUGQC-UHFFFAOYSA-N
MW962.06 g/mol
LogP17.89
Rot. Bonds6

About [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

[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 (PubChem CID 153311578) has the molecular formula C57H30F3NO5S3 and a molecular weight of 962.06 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID153311578
Molecular FormulaC57H30F3NO5S3
Molecular Weight962.06 g/mol
Exact Mass961.12
IUPAC Name[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
SMILESO=S(=O)(Oc1cc(N(c2ccc3sc4ccccc4c3c2)c2ccc3sc4ccccc4c3c2)c2oc3ccc(-c4cc5ccccc5c5c4oc4c6ccccc6ccc45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C57H30F3NO5S3/c58-57(59,60)69(62,63)66-36-29-46-43-26-33(42-25-32-10-2-3-11-37(32)53-41-21-17-31-9-1-4-12-38(31)54(41)65-56(42)53)18-22-48(43)64-55(46)47(30-36)61(34-19-23-51-44(27-34)39-13-5-7-15-49(39)67-51)35-20-24-52-45(28-35)40-14-6-8-16-50(40)68-52/h1-30H
InChIKeyCKWQTGAPHIUGQC-UHFFFAOYSA-N
XLogP17.89
TPSA72.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.06
LogP ≤ 517.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[5-[Dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate
CID 122634213
[10-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate
CID 142310341
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
CID 145169975
CID 145169975
[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
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=S(=O)(Oc1cc(N(c2ccc3sc4ccccc4c3c2)c2ccc3sc4ccccc4c3c2)c2oc3ccc(-c4cc5ccccc5c5c4oc4c6ccccc6ccc45)cc3c2c1)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is CKWQTGAPHIUGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H30F3NO5S3/c58-57(59,60)69(62,63)66-36-29-46-43-26-33(42-25-32-10-2-3-11-37(32)53-41-21-17-31-9-1-4-12-38(31)54(41)65-56(42)53)18-22-48(43)64-55(46)47(30-36)61(34-19-23-51-44(27-34)39-13-5-7-15-49(39)67-51)35-20-24-52-45(28-35)40-14-6-8-16-50(40)68-52/h1-30H.
What are the key properties of [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?
[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 has a molecular weight of 962.06 g/mol, XLogP of 17.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 153311578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).