[4-(N-dibenzothiophen-2-ylanilino)-8-(11,11-diphenylbenzo[b]fluoren-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate

C60H36F3NO4S2 — CID 153311563

IUPAC[4-(N-dibenzothiophen-2-ylanilino)-8-(11,11-diphenylbenzo[b]fluoren-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2oc3ccc(-c4ccc5c(c4)-c4cc6ccccc6cc4C5(c4ccccc4)c4ccccc4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C60H36F3NO4S2/c61-60(62,63)70(65,66)68-45-35-51-49-32-40(25-28-55(49)67-58(51)54(36-45)64(43-20-8-3-9-21-43)44-26-29-57-50(34-44)46-22-12-13-23-56(46)69-57)39-24-27-52-47(31-39)48-30-37-14-10-11-15-38(37)33-53(48)59(52,41-16-4-1-5-17-41)42-18-6-2-7-19-42/h1-36H
InChIKeyQNXWZTZOPZYERY-UHFFFAOYSA-N
MW956.08 g/mol
LogP16.84
Rot. Bonds8

About [4-(N-dibenzothiophen-2-ylanilino)-8-(11,11-diphenylbenzo[b]fluoren-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate

[4-(N-dibenzothiophen-2-ylanilino)-8-(11,11-diphenylbenzo[b]fluoren-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate (PubChem CID 153311563) has the molecular formula C60H36F3NO4S2 and a molecular weight of 956.08 g/mol. Its IUPAC name is [4-(N-dibenzothiophen-2-ylanilino)-8-(11,11-diphenylbenzo[b]fluoren-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(N-dibenzothiophen-2-ylanilino)-8-(11,11-diphenylbenzo[b]fluoren-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate
PubChem CID153311563
Molecular FormulaC60H36F3NO4S2
Molecular Weight956.08 g/mol
Exact Mass955.20
IUPAC Name[4-(N-dibenzothiophen-2-ylanilino)-8-(11,11-diphenylbenzo[b]fluoren-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2oc3ccc(-c4ccc5c(c4)-c4cc6ccccc6cc4C5(c4ccccc4)c4ccccc4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C60H36F3NO4S2/c61-60(62,63)70(65,66)68-45-35-51-49-32-40(25-28-55(49)67-58(51)54(36-45)64(43-20-8-3-9-21-43)44-26-29-57-50(34-44)46-22-12-13-23-56(46)69-57)39-24-27-52-47(31-39)48-30-37-14-10-11-15-38(37)33-53(48)59(52,41-16-4-1-5-17-41)42-18-6-2-7-19-42/h1-36H
InChIKeyQNXWZTZOPZYERY-UHFFFAOYSA-N
XLogP16.84
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.08
LogP ≤ 516.84
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

[4-(N-dibenzothiophen-2-ylanilino)-8-naphtho[2,3-b][1]benzothiol-1-yldibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311562
[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
[10-(N-dibenzothiophen-2-ylanilino)-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate
CID 153311591
[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[1,2-b][1]benzothiol-5-yldibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311599
[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311600
[8-dibenzothiophen-2-yl-4-(N-phenanthren-9-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311602
[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311615
[4-(N-dibenzothiophen-2-ylanilino)-8-naphtho[2,1-b][1]benzothiol-10-yldibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311637

Frequently Asked Questions

What is the IUPAC name of [4-(N-dibenzothiophen-2-ylanilino)-8-(11,11-diphenylbenzo[b]fluoren-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(N-dibenzothiophen-2-ylanilino)-8-(11,11-diphenylbenzo[b]fluoren-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate (CID 153311563) is [4-(N-dibenzothiophen-2-ylanilino)-8-(11,11-diphenylbenzo[b]fluoren-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(N-dibenzothiophen-2-ylanilino)-8-(11,11-diphenylbenzo[b]fluoren-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(N-dibenzothiophen-2-ylanilino)-8-(11,11-diphenylbenzo[b]fluoren-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2oc3ccc(-c4ccc5c(c4)-c4cc6ccccc6cc4C5(c4ccccc4)c4ccccc4)cc3c2c1)C(F)(F)F.
What is the InChIKey of [4-(N-dibenzothiophen-2-ylanilino)-8-(11,11-diphenylbenzo[b]fluoren-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate?
The InChIKey is QNXWZTZOPZYERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36F3NO4S2/c61-60(62,63)70(65,66)68-45-35-51-49-32-40(25-28-55(49)67-58(51)54(36-45)64(43-20-8-3-9-21-43)44-26-29-57-50(34-44)46-22-12-13-23-56(46)69-57)39-24-27-52-47(31-39)48-30-37-14-10-11-15-38(37)33-53(48)59(52,41-16-4-1-5-17-41)42-18-6-2-7-19-42/h1-36H.
What are the key properties of [4-(N-dibenzothiophen-2-ylanilino)-8-(11,11-diphenylbenzo[b]fluoren-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate?
[4-(N-dibenzothiophen-2-ylanilino)-8-(11,11-diphenylbenzo[b]fluoren-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate has a molecular weight of 956.08 g/mol, XLogP of 16.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-dibenzothiophen-2-ylanilino)-8-(11,11-diphenylbenzo[b]fluoren-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).