[4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate

C37H22BrF3N2O4S — CID 159227011

IUPAC[4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(Br)c2oc3ccc(N(c4ccccc4)c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C37H22BrF3N2O4S/c38-32-22-27(47-48(44,45)37(39,40)41)21-31-30-19-25(16-18-35(30)46-36(31)32)42(23-9-3-1-4-10-23)26-15-17-29-28-13-7-8-14-33(28)43(34(29)20-26)24-11-5-2-6-12-24/h1-22H
InChIKeyUGYYYZKRSGZTHR-UHFFFAOYSA-N
MW727.56 g/mol
LogP11.14
Rot. Bonds6

About [4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate

[4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate (PubChem CID 159227011) has the molecular formula C37H22BrF3N2O4S and a molecular weight of 727.56 g/mol. Its IUPAC name is [4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
PubChem CID159227011
Molecular FormulaC37H22BrF3N2O4S
Molecular Weight727.56 g/mol
Exact Mass726.04
IUPAC Name[4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(Br)c2oc3ccc(N(c4ccccc4)c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C37H22BrF3N2O4S/c38-32-22-27(47-48(44,45)37(39,40)41)21-31-30-19-25(16-18-35(30)46-36(31)32)42(23-9-3-1-4-10-23)26-15-17-29-28-13-7-8-14-33(28)43(34(29)20-26)24-11-5-2-6-12-24/h1-22H
InChIKeyUGYYYZKRSGZTHR-UHFFFAOYSA-N
XLogP11.14
TPSA64.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.56
LogP ≤ 511.14
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

[8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311598
[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
[1-carbazol-9-yl-7-(N-phenylanilino)dibenzofuran-4-yl] trifluoromethanesulfonate
CID 162473535
N,9-diphenyl-N-(5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19,21,23,26-dodecaen-8-yl)carbazol-2-amine
CID 170235145
[10-(N-naphthalen-2-ylanilino)-5-(5-phenylbenzo[b]carbazol-2-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate
CID 153311596
(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl) trifluoromethanesulfonate
CID 87410305
[1-(N-phenylanilino)-7-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-4-yl] trifluoromethanesulfonate
CID 162473564
[4-(N-phenylanilino)-7-(N-(9-phenylcarbazol-4-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 162473489
5-dibenzofuran-2-yl-1-N,3-N-diphenyl-1-N,3-N-bis(9-phenylcarbazol-2-yl)benzene-1,3-diamine
CID 122634225
N-dibenzofuran-3-yl-9-phenyl-N-triphenylen-2-ylcarbazol-2-amine
CID 166845763
9-N,23-N-diphenyl-9-N,23-N-bis(9-phenylcarbazol-2-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 155359579
1-N-naphtho[2,3-b][1]benzofuran-2-yl-1-N,4-N-diphenyl-4-N-(9-phenylcarbazol-2-yl)benzene-1,4-diamine;4-N-naphtho[2,3-b][1]benzofuran-1-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)benzene-1,4-diamine;4-N-naphtho[2,3-b][1]benzofuran-3-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)benzene-1,4-diamine;4-N-naphtho[2,3-b][1]benzofuran-4-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)benzene-1,4-diamine
CID 165100734

Frequently Asked Questions

What is the IUPAC name of [4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate (CID 159227011) is [4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(Br)c2oc3ccc(N(c4ccccc4)c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3c2c1)C(F)(F)F.
What is the InChIKey of [4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The InChIKey is UGYYYZKRSGZTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22BrF3N2O4S/c38-32-22-27(47-48(44,45)37(39,40)41)21-31-30-19-25(16-18-35(30)46-36(31)32)42(23-9-3-1-4-10-23)26-15-17-29-28-13-7-8-14-33(28)43(34(29)20-26)24-11-5-2-6-12-24/h1-22H.
What are the key properties of [4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
[4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate has a molecular weight of 727.56 g/mol, XLogP of 11.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 159227011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).