[8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate

C53H31F3N2O4S2 — CID 153311598

IUPAC[8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c2oc3ccc(-c4cccc5sc6c7ccccc7ccc6c45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C53H31F3N2O4S2/c54-53(55,56)64(59,60)62-37-30-44-43-28-33(38-19-11-21-49-50(38)42-25-22-32-12-7-8-17-39(32)52(42)63-49)23-27-48(43)61-51(44)47(31-37)57(34-13-3-1-4-14-34)36-24-26-41-40-18-9-10-20-45(40)58(46(41)29-36)35-15-5-2-6-16-35/h1-31H
InChIKeyYETVVNDSDNCCDR-UHFFFAOYSA-N
MW880.97 g/mol
LogP15.57
Rot. Bonds7

About [8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate

[8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate (PubChem CID 153311598) has the molecular formula C53H31F3N2O4S2 and a molecular weight of 880.97 g/mol. Its IUPAC name is [8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
PubChem CID153311598
Molecular FormulaC53H31F3N2O4S2
Molecular Weight880.97 g/mol
Exact Mass880.17
IUPAC Name[8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c2oc3ccc(-c4cccc5sc6c7ccccc7ccc6c45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C53H31F3N2O4S2/c54-53(55,56)64(59,60)62-37-30-44-43-28-33(38-19-11-21-49-50(38)42-25-22-32-12-7-8-17-39(32)52(42)63-49)23-27-48(43)61-51(44)47(31-37)57(34-13-3-1-4-14-34)36-24-26-41-40-18-9-10-20-45(40)58(46(41)29-36)35-15-5-2-6-16-35/h1-31H
InChIKeyYETVVNDSDNCCDR-UHFFFAOYSA-N
XLogP15.57
TPSA64.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.97
LogP ≤ 515.57
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

8-naphtho[1,2-b][1]benzothiol-7-yl-2-N,4-N-diphenyl-2-N,4-N-bis(9-phenylcarbazol-2-yl)dibenzofuran-2,4-diamine
CID 153097006
[8-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311612
[8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311647
[10-(N-naphthalen-2-ylanilino)-5-(5-phenylbenzo[b]carbazol-2-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate
CID 153311596
[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
[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 153311683
[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
[4-(N-phenylanilino)-7-(N-(9-phenylcarbazol-4-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 162473489
N-(3-naphtho[1,2-b][1]benzofuran-8-ylphenyl)-2-(9-phenylcarbazol-2-yl)-N-(4-phenylphenyl)aniline
CID 167330599
[8-(7-phenylbenzo[c]carbazol-11-yl)-4-(4-phenyl-N-(2,3,4,5-tetradeuteriophenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 153311679
N-(4-carbazol-9-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-8-yl-N-phenylaniline
CID 174280518
N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-3-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171737389

Frequently Asked Questions

What is the IUPAC name of [8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate (CID 153311598) is [8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c2oc3ccc(-c4cccc5sc6c7ccccc7ccc6c45)cc3c2c1)C(F)(F)F.
What is the InChIKey of [8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The InChIKey is YETVVNDSDNCCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31F3N2O4S2/c54-53(55,56)64(59,60)62-37-30-44-43-28-33(38-19-11-21-49-50(38)42-25-22-32-12-7-8-17-39(32)52(42)63-49)23-27-48(43)61-51(44)47(31-37)57(34-13-3-1-4-14-34)36-24-26-41-40-18-9-10-20-45(40)58(46(41)29-36)35-15-5-2-6-16-35/h1-31H.
What are the key properties of [8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
[8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate has a molecular weight of 880.97 g/mol, XLogP of 15.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).