[4-(N-dibenzothiophen-4-ylanilino)-8-spiro[benzo[b]fluorene-11,9'-fluorene]-3'-yldibenzofuran-2-yl] trifluoromethanesulfonate

C60H34F3NO4S2 — CID 153311641

IUPAC[4-(N-dibenzothiophen-4-ylanilino)-8-spiro[benzo[b]fluorene-11,9'-fluorene]-3'-yldibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2cccc3c2sc2ccccc23)c2oc3ccc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5cc6ccccc6cc54)cc3c2c1)C(F)(F)F
InChIInChI=1S/C60H34F3NO4S2/c61-60(62,63)70(65,66)68-40-33-48-47-31-38(26-28-55(47)67-57(48)54(34-40)64(39-15-2-1-3-16-39)53-23-12-20-44-43-19-8-11-24-56(43)69-58(44)53)37-25-27-51-45(30-37)41-17-6-9-21-49(41)59(51)50-22-10-7-18-42(50)46-29-35-13-4-5-14-36(35)32-52(46)59/h1-34H
InChIKeyIGXMDJWJOXXKIU-UHFFFAOYSA-N
MW954.06 g/mol
LogP16.82
Rot. Bonds6

About [4-(N-dibenzothiophen-4-ylanilino)-8-spiro[benzo[b]fluorene-11,9'-fluorene]-3'-yldibenzofuran-2-yl] trifluoromethanesulfonate

[4-(N-dibenzothiophen-4-ylanilino)-8-spiro[benzo[b]fluorene-11,9'-fluorene]-3'-yldibenzofuran-2-yl] trifluoromethanesulfonate (PubChem CID 153311641) has the molecular formula C60H34F3NO4S2 and a molecular weight of 954.06 g/mol. Its IUPAC name is [4-(N-dibenzothiophen-4-ylanilino)-8-spiro[benzo[b]fluorene-11,9'-fluorene]-3'-yldibenzofuran-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(N-dibenzothiophen-4-ylanilino)-8-spiro[benzo[b]fluorene-11,9'-fluorene]-3'-yldibenzofuran-2-yl] trifluoromethanesulfonate
PubChem CID153311641
Molecular FormulaC60H34F3NO4S2
Molecular Weight954.06 g/mol
Exact Mass953.19
IUPAC Name[4-(N-dibenzothiophen-4-ylanilino)-8-spiro[benzo[b]fluorene-11,9'-fluorene]-3'-yldibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2cccc3c2sc2ccccc23)c2oc3ccc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5cc6ccccc6cc54)cc3c2c1)C(F)(F)F
InChIInChI=1S/C60H34F3NO4S2/c61-60(62,63)70(65,66)68-40-33-48-47-31-38(26-28-55(47)67-57(48)54(34-40)64(39-15-2-1-3-16-39)53-23-12-20-44-43-19-8-11-24-56(43)69-58(44)53)37-25-27-51-45(30-37)41-17-6-9-21-49(41)59(51)50-22-10-7-18-42(50)46-29-35-13-4-5-14-36(35)32-52(46)59/h1-34H
InChIKeyIGXMDJWJOXXKIU-UHFFFAOYSA-N
XLogP16.82
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.06
LogP ≤ 516.82
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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Frequently Asked Questions

What is the IUPAC name of [4-(N-dibenzothiophen-4-ylanilino)-8-spiro[benzo[b]fluorene-11,9'-fluorene]-3'-yldibenzofuran-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(N-dibenzothiophen-4-ylanilino)-8-spiro[benzo[b]fluorene-11,9'-fluorene]-3'-yldibenzofuran-2-yl] trifluoromethanesulfonate (CID 153311641) is [4-(N-dibenzothiophen-4-ylanilino)-8-spiro[benzo[b]fluorene-11,9'-fluorene]-3'-yldibenzofuran-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(N-dibenzothiophen-4-ylanilino)-8-spiro[benzo[b]fluorene-11,9'-fluorene]-3'-yldibenzofuran-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(N-dibenzothiophen-4-ylanilino)-8-spiro[benzo[b]fluorene-11,9'-fluorene]-3'-yldibenzofuran-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2cccc3c2sc2ccccc23)c2oc3ccc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5cc6ccccc6cc54)cc3c2c1)C(F)(F)F.
What is the InChIKey of [4-(N-dibenzothiophen-4-ylanilino)-8-spiro[benzo[b]fluorene-11,9'-fluorene]-3'-yldibenzofuran-2-yl] trifluoromethanesulfonate?
The InChIKey is IGXMDJWJOXXKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H34F3NO4S2/c61-60(62,63)70(65,66)68-40-33-48-47-31-38(26-28-55(47)67-57(48)54(34-40)64(39-15-2-1-3-16-39)53-23-12-20-44-43-19-8-11-24-56(43)69-58(44)53)37-25-27-51-45(30-37)41-17-6-9-21-49(41)59(51)50-22-10-7-18-42(50)46-29-35-13-4-5-14-36(35)32-52(46)59/h1-34H.
What are the key properties of [4-(N-dibenzothiophen-4-ylanilino)-8-spiro[benzo[b]fluorene-11,9'-fluorene]-3'-yldibenzofuran-2-yl] trifluoromethanesulfonate?
[4-(N-dibenzothiophen-4-ylanilino)-8-spiro[benzo[b]fluorene-11,9'-fluorene]-3'-yldibenzofuran-2-yl] trifluoromethanesulfonate has a molecular weight of 954.06 g/mol, XLogP of 16.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-dibenzothiophen-4-ylanilino)-8-spiro[benzo[b]fluorene-11,9'-fluorene]-3'-yldibenzofuran-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).