[8-(7-phenylbenzo[c]carbazol-11-yl)-4-(4-phenyl-N-(2,3,4,5-tetradeuteriophenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

C53H33F3N2O3S2 — CID 153311679

IUPAC[8-(7-phenylbenzo[c]carbazol-11-yl)-4-(4-phenyl-N-(2,3,4,5-tetradeuteriophenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILES[2H]c1cc(N(c2ccc(-c3ccccc3)cc2)c2cc(OS(=O)(=O)C(F)(F)F)cc3c2sc2ccc(-c4cccc5c4c4c6ccccc6ccc4n5-c4ccccc4)cc23)c([2H])c([2H])c1[2H]
InChIInChI=1S/C53H33F3N2O3S2/c54-53(55,56)63(59,60)61-41-32-45-44-31-37(43-21-12-22-46-51(43)50-42-20-11-10-15-36(42)25-29-47(50)58(46)39-18-8-3-9-19-39)26-30-49(44)62-52(45)48(33-41)57(38-16-6-2-7-17-38)40-27-23-35(24-28-40)34-13-4-1-5-14-34/h1-33H/i2D,6D,7D,16D
InChIKeyHFLFEDOYUCXLSL-RFPLYHFHSA-N
MW871.01 g/mol
LogP15.34
Rot. Bonds8

About [8-(7-phenylbenzo[c]carbazol-11-yl)-4-(4-phenyl-N-(2,3,4,5-tetradeuteriophenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

[8-(7-phenylbenzo[c]carbazol-11-yl)-4-(4-phenyl-N-(2,3,4,5-tetradeuteriophenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 153311679) has the molecular formula C53H33F3N2O3S2 and a molecular weight of 871.01 g/mol. Its IUPAC name is [8-(7-phenylbenzo[c]carbazol-11-yl)-4-(4-phenyl-N-(2,3,4,5-tetradeuteriophenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-(7-phenylbenzo[c]carbazol-11-yl)-4-(4-phenyl-N-(2,3,4,5-tetradeuteriophenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
PubChem CID153311679
Molecular FormulaC53H33F3N2O3S2
Molecular Weight871.01 g/mol
Exact Mass870.21
IUPAC Name[8-(7-phenylbenzo[c]carbazol-11-yl)-4-(4-phenyl-N-(2,3,4,5-tetradeuteriophenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILES[2H]c1cc(N(c2ccc(-c3ccccc3)cc2)c2cc(OS(=O)(=O)C(F)(F)F)cc3c2sc2ccc(-c4cccc5c4c4c6ccccc6ccc4n5-c4ccccc4)cc23)c([2H])c([2H])c1[2H]
InChIInChI=1S/C53H33F3N2O3S2/c54-53(55,56)63(59,60)61-41-32-45-44-31-37(43-21-12-22-46-51(43)50-42-20-11-10-15-36(42)25-29-47(50)58(46)39-18-8-3-9-19-39)26-30-49(44)62-52(45)48(33-41)57(38-16-6-2-7-17-38)40-27-23-35(24-28-40)34-13-4-1-5-14-34/h1-33H/i2D,6D,7D,16D
InChIKeyHFLFEDOYUCXLSL-RFPLYHFHSA-N
XLogP15.34
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.01
LogP ≤ 515.34
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-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 153311683
[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)-7-(N-(9-phenylcarbazol-4-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 162473489
[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-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 157071880
N-(4-naphthalen-1-ylphenyl)-3-(7-phenylbenzo[c]carbazol-11-yl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167196262
N-(4-naphthalen-1-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-3-(7-phenylbenzo[c]carbazol-11-yl)aniline
CID 166660520
N,4-diphenyl-N-[4-(11-phenylbenzo[c]carbazol-7-yl)phenyl]aniline
CID 177101209
N,N-bis(4-naphthalen-2-ylphenyl)-3-(7-phenylbenzo[c]carbazol-11-yl)aniline
CID 166659643
N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[3-(7-phenylbenzo[c]carbazol-11-yl)phenyl]phenanthren-9-amine
CID 166660529
3-(7-phenylbenzo[c]carbazol-11-yl)-N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 166660559
N-[4-(3,5-diphenylphenyl)phenyl]-3-(7-phenylbenzo[c]carbazol-11-yl)-N-(4-phenylphenyl)aniline
CID 166660549

Frequently Asked Questions

What is the IUPAC name of [8-(7-phenylbenzo[c]carbazol-11-yl)-4-(4-phenyl-N-(2,3,4,5-tetradeuteriophenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8-(7-phenylbenzo[c]carbazol-11-yl)-4-(4-phenyl-N-(2,3,4,5-tetradeuteriophenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 153311679) is [8-(7-phenylbenzo[c]carbazol-11-yl)-4-(4-phenyl-N-(2,3,4,5-tetradeuteriophenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-(7-phenylbenzo[c]carbazol-11-yl)-4-(4-phenyl-N-(2,3,4,5-tetradeuteriophenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-(7-phenylbenzo[c]carbazol-11-yl)-4-(4-phenyl-N-(2,3,4,5-tetradeuteriophenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is [2H]c1cc(N(c2ccc(-c3ccccc3)cc2)c2cc(OS(=O)(=O)C(F)(F)F)cc3c2sc2ccc(-c4cccc5c4c4c6ccccc6ccc4n5-c4ccccc4)cc23)c([2H])c([2H])c1[2H].
What is the InChIKey of [8-(7-phenylbenzo[c]carbazol-11-yl)-4-(4-phenyl-N-(2,3,4,5-tetradeuteriophenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is HFLFEDOYUCXLSL-RFPLYHFHSA-N. The full InChI is InChI=1S/C53H33F3N2O3S2/c54-53(55,56)63(59,60)61-41-32-45-44-31-37(43-21-12-22-46-51(43)50-42-20-11-10-15-36(42)25-29-47(50)58(46)39-18-8-3-9-19-39)26-30-49(44)62-52(45)48(33-41)57(38-16-6-2-7-17-38)40-27-23-35(24-28-40)34-13-4-1-5-14-34/h1-33H/i2D,6D,7D,16D.
What are the key properties of [8-(7-phenylbenzo[c]carbazol-11-yl)-4-(4-phenyl-N-(2,3,4,5-tetradeuteriophenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
[8-(7-phenylbenzo[c]carbazol-11-yl)-4-(4-phenyl-N-(2,3,4,5-tetradeuteriophenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 871.01 g/mol, XLogP of 15.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(7-phenylbenzo[c]carbazol-11-yl)-4-(4-phenyl-N-(2,3,4,5-tetradeuteriophenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).