[4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-1-yl)dibenzofuran-2-yl] trifluoromethanesulfonate

C48H30F3N3O4S — CID 153311582

IUPAC[4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-1-yl)dibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c2oc3ccc(-c4cccc5c6ccccc6n(-c6cccnc6)c45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C48H30F3N3O4S/c49-48(50,51)59(55,56)58-37-28-42-41-27-33(38-17-9-18-40-39-16-7-8-19-43(39)54(46(38)40)36-15-10-26-52-30-36)22-25-45(41)57-47(42)44(29-37)53(34-13-5-2-6-14-34)35-23-20-32(21-24-35)31-11-3-1-4-12-31/h1-30H
InChIKeyGCHKOYQTLXCPCT-UHFFFAOYSA-N
MW801.85 g/mol
LogP13.11
Rot. Bonds8

About [4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-1-yl)dibenzofuran-2-yl] trifluoromethanesulfonate

[4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-1-yl)dibenzofuran-2-yl] trifluoromethanesulfonate (PubChem CID 153311582) has the molecular formula C48H30F3N3O4S and a molecular weight of 801.85 g/mol. Its IUPAC name is [4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-1-yl)dibenzofuran-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-1-yl)dibenzofuran-2-yl] trifluoromethanesulfonate
PubChem CID153311582
Molecular FormulaC48H30F3N3O4S
Molecular Weight801.85 g/mol
Exact Mass801.19
IUPAC Name[4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-1-yl)dibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c2oc3ccc(-c4cccc5c6ccccc6n(-c6cccnc6)c45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C48H30F3N3O4S/c49-48(50,51)59(55,56)58-37-28-42-41-27-33(38-17-9-18-40-39-16-7-8-19-43(39)54(46(38)40)36-15-10-26-52-30-36)22-25-45(41)57-47(42)44(29-37)53(34-13-5-2-6-14-34)35-23-20-32(21-24-35)31-11-3-1-4-12-31/h1-30H
InChIKeyGCHKOYQTLXCPCT-UHFFFAOYSA-N
XLogP13.11
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.85
LogP ≤ 513.11
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

(3-Carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate
CID 118530443
[4-[N-(4,4a-dihydrodibenzofuran-3-yl)anilino]-8-(N-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;ethane;propane
CID 142310277
[8-(9-methyl-9-phenylfluoren-3-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311561
[8-(9-dibenzothiophen-4-ylcarbazol-1-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311589
[10-(N-naphthalen-2-ylanilino)-5-(5-phenylbenzo[b]carbazol-2-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate
CID 153311596
[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-(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-17-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311625
[8-(9-dibenzothiophen-4-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311657
[4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311689
[8-(9-methyl-9-phenylfluoren-4-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311691
3-(3-Carbazol-9-yldibenzofuran-2-yl)-9-quinolin-5-ylcarbazole;(3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate;deuterium monohydride;9-quinolin-5-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 158616551
[4-[(9,9-dimethylfluoren-3-yl)-pyridin-3-ylamino]-8-(3-methyl-N-(3-phenylphenyl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 159223204

Frequently Asked Questions

What is the IUPAC name of [4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-1-yl)dibenzofuran-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-1-yl)dibenzofuran-2-yl] trifluoromethanesulfonate (CID 153311582) is [4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-1-yl)dibenzofuran-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-1-yl)dibenzofuran-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-1-yl)dibenzofuran-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c2oc3ccc(-c4cccc5c6ccccc6n(-c6cccnc6)c45)cc3c2c1)C(F)(F)F.
What is the InChIKey of [4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-1-yl)dibenzofuran-2-yl] trifluoromethanesulfonate?
The InChIKey is GCHKOYQTLXCPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30F3N3O4S/c49-48(50,51)59(55,56)58-37-28-42-41-27-33(38-17-9-18-40-39-16-7-8-19-43(39)54(46(38)40)36-15-10-26-52-30-36)22-25-45(41)57-47(42)44(29-37)53(34-13-5-2-6-14-34)35-23-20-32(21-24-35)31-11-3-1-4-12-31/h1-30H.
What are the key properties of [4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-1-yl)dibenzofuran-2-yl] trifluoromethanesulfonate?
[4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-1-yl)dibenzofuran-2-yl] trifluoromethanesulfonate has a molecular weight of 801.85 g/mol, XLogP of 13.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-1-yl)dibenzofuran-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).