[4-(N-dibenzofuran-2-ylanilino)-8-[3-(N-(9-phenylcarbazol-4-yl)anilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate

C61H38F3N3O4S2 — CID 160972856

IUPAC[4-(N-dibenzofuran-2-ylanilino)-8-[3-(N-(9-phenylcarbazol-4-yl)anilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3oc4ccccc4c3c2)c2sc3ccc(-c4cccc(N(c5ccccc5)c5cccc6c5c5ccccc5n6-c5ccccc5)c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C61H38F3N3O4S2/c62-61(63,64)73(68,69)71-46-37-51-50-35-40(30-33-58(50)72-60(51)55(38-46)66(42-19-6-2-7-20-42)45-31-32-57-49(36-45)47-24-11-13-29-56(47)70-57)39-16-14-23-44(34-39)65(41-17-4-1-5-18-41)53-27-15-28-54-59(53)48-25-10-12-26-52(48)67(54)43-21-8-3-9-22-43/h1-38H
InChIKeyHKSFFCGFHTYELA-UHFFFAOYSA-N
MW998.12 g/mol
LogP17.89
Rot. Bonds10

About [4-(N-dibenzofuran-2-ylanilino)-8-[3-(N-(9-phenylcarbazol-4-yl)anilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate

[4-(N-dibenzofuran-2-ylanilino)-8-[3-(N-(9-phenylcarbazol-4-yl)anilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 160972856) has the molecular formula C61H38F3N3O4S2 and a molecular weight of 998.12 g/mol. Its IUPAC name is [4-(N-dibenzofuran-2-ylanilino)-8-[3-(N-(9-phenylcarbazol-4-yl)anilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(N-dibenzofuran-2-ylanilino)-8-[3-(N-(9-phenylcarbazol-4-yl)anilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate
PubChem CID160972856
Molecular FormulaC61H38F3N3O4S2
Molecular Weight998.12 g/mol
Exact Mass997.23
IUPAC Name[4-(N-dibenzofuran-2-ylanilino)-8-[3-(N-(9-phenylcarbazol-4-yl)anilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3oc4ccccc4c3c2)c2sc3ccc(-c4cccc(N(c5ccccc5)c5cccc6c5c5ccccc5n6-c5ccccc5)c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C61H38F3N3O4S2/c62-61(63,64)73(68,69)71-46-37-51-50-35-40(30-33-58(50)72-60(51)55(38-46)66(42-19-6-2-7-20-42)45-31-32-57-49(36-45)47-24-11-13-29-56(47)70-57)39-16-14-23-44(34-39)65(41-17-4-1-5-18-41)53-27-15-28-54-59(53)48-25-10-12-26-52(48)67(54)43-21-8-3-9-22-43/h1-38H
InChIKeyHKSFFCGFHTYELA-UHFFFAOYSA-N
XLogP17.89
TPSA67.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.12
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'}

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Related Compounds

3-[9-(8-Fluorodibenzofuran-2-yl)carbazol-3-yl]-9-(8-fluorodibenzothiophen-2-yl)carbazole
CID 58511007
11-[6-(2,3,5,6-Tetrafluorophenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-b]carbazole
CID 122435450
N-[5-[9-(8-carbazol-9-yldibenzofuran-2-yl)-6-(trifluoromethyl)carbazol-3-yl]-2-methylsulfanylphenyl]methanimine
CID 134343667
11-[4-[2-[2,4,6-Tris(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzofuro[3,2-b]carbazole
CID 135252636
N-dibenzofuran-1-yl-N-dibenzothiophen-4-yl-9-(4-fluorophenyl)carbazol-3-amine
CID 138716829
N-dibenzofuran-1-yl-N-dibenzothiophen-2-yl-9-(4-fluorophenyl)carbazol-3-amine
CID 138716830
N-dibenzothiophen-3-yl-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]dibenzofuran-1-amine
CID 138716840
N-dibenzothiophen-1-yl-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]dibenzofuran-1-amine
CID 138716841
N-dibenzothiophen-2-yl-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]dibenzofuran-1-amine
CID 138716967
N-dibenzothiophen-4-yl-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]dibenzofuran-1-amine
CID 138716968
N-dibenzofuran-1-yl-N-dibenzothiophen-1-yl-9-(4-fluorophenyl)carbazol-3-amine
CID 138717118
[8-naphtho[1,2-b][1]benzothiol-8-yl-4-(N-(9-phenyl-5,6-dihydrocarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 142310323

Frequently Asked Questions

What is the IUPAC name of [4-(N-dibenzofuran-2-ylanilino)-8-[3-(N-(9-phenylcarbazol-4-yl)anilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(N-dibenzofuran-2-ylanilino)-8-[3-(N-(9-phenylcarbazol-4-yl)anilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 160972856) is [4-(N-dibenzofuran-2-ylanilino)-8-[3-(N-(9-phenylcarbazol-4-yl)anilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(N-dibenzofuran-2-ylanilino)-8-[3-(N-(9-phenylcarbazol-4-yl)anilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(N-dibenzofuran-2-ylanilino)-8-[3-(N-(9-phenylcarbazol-4-yl)anilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3oc4ccccc4c3c2)c2sc3ccc(-c4cccc(N(c5ccccc5)c5cccc6c5c5ccccc5n6-c5ccccc5)c4)cc3c2c1)C(F)(F)F.
What is the InChIKey of [4-(N-dibenzofuran-2-ylanilino)-8-[3-(N-(9-phenylcarbazol-4-yl)anilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is HKSFFCGFHTYELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38F3N3O4S2/c62-61(63,64)73(68,69)71-46-37-51-50-35-40(30-33-58(50)72-60(51)55(38-46)66(42-19-6-2-7-20-42)45-31-32-57-49(36-45)47-24-11-13-29-56(47)70-57)39-16-14-23-44(34-39)65(41-17-4-1-5-18-41)53-27-15-28-54-59(53)48-25-10-12-26-52(48)67(54)43-21-8-3-9-22-43/h1-38H.
What are the key properties of [4-(N-dibenzofuran-2-ylanilino)-8-[3-(N-(9-phenylcarbazol-4-yl)anilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate?
[4-(N-dibenzofuran-2-ylanilino)-8-[3-(N-(9-phenylcarbazol-4-yl)anilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 998.12 g/mol, XLogP of 17.89, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-dibenzofuran-2-ylanilino)-8-[3-(N-(9-phenylcarbazol-4-yl)anilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 160972856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).