[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

C57H33F3N2O5S — CID 153311625

IUPAC[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
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2oc3ccc(-c4ccc5oc6c7ccccc7c7ccccc7c6c5c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C57H33F3N2O5S/c58-57(59,60)68(63,64)67-39-32-47-46-29-34(35-24-28-53-48(30-35)54-43-20-9-7-17-40(43)41-18-8-10-21-44(41)56(54)66-53)23-27-52(46)65-55(47)51(33-39)61(36-13-3-1-4-14-36)38-25-26-50-45(31-38)42-19-11-12-22-49(42)62(50)37-15-5-2-6-16-37/h1-33H
InChIKeyJTTIXDPVQJOVIO-UHFFFAOYSA-N
MW914.96 g/mol
LogP16.25
Rot. Bonds7

About [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

[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 (PubChem CID 153311625) has the molecular formula C57H33F3N2O5S and a molecular weight of 914.96 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID153311625
Molecular FormulaC57H33F3N2O5S
Molecular Weight914.96 g/mol
Exact Mass914.21
IUPAC Name[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
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2oc3ccc(-c4ccc5oc6c7ccccc7c7ccccc7c6c5c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C57H33F3N2O5S/c58-57(59,60)68(63,64)67-39-32-47-46-29-34(35-24-28-53-48(30-35)54-43-20-9-7-17-40(43)41-18-8-10-21-44(41)56(54)66-53)23-27-52(46)65-55(47)51(33-39)61(36-13-3-1-4-14-36)38-25-26-50-45(31-38)42-19-11-12-22-49(42)62(50)37-15-5-2-6-16-37/h1-33H
InChIKeyJTTIXDPVQJOVIO-UHFFFAOYSA-N
XLogP16.25
TPSA77.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.96
LogP ≤ 516.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[3-(2-Dibenzofuran-3-ylethynyl)-9-phenylcarbazol-2-yl] trifluoromethanesulfonate
CID 90310254
N-[4-(11,18-dimethyl-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]-N-(2-fluoro-4,6-diphenylphenyl)dibenzofuran-4-amine
CID 118371198
N-dibenzofuran-4-yl-N-(2-fluoro-4,6-diphenylphenyl)-11,18-dimethyl-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-amine
CID 118371202
(3-Carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate
CID 118530443
7-(3-fluorophenyl)-N-phenanthren-9-yl-N-[9-(9-phenylcarbazol-4-yl)dibenzofuran-4-yl]dibenzofuran-4-amine
CID 121325424
N-(4-fluorophenyl)-N-naphthalen-1-yl-29-(3-naphthalen-1-ylphenyl)-9,24-dioxa-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),18,20,22,26-tridecaen-7-amine
CID 130381860
2,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137382180
2,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 137393381
19-Fluoro-28-phenyl-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 138607839
5-N,10-N-diphenyl-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-4-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-5,10-diamine
CID 138652000
12-[4-([1]Benzofuro[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 139552710
12-[4-([1]Benzofuro[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(2-fluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 139552925

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2oc3ccc(-c4ccc5oc6c7ccccc7c7ccccc7c6c5c4)cc3c2c1)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is JTTIXDPVQJOVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33F3N2O5S/c58-57(59,60)68(63,64)67-39-32-47-46-29-34(35-24-28-53-48(30-35)54-43-20-9-7-17-40(43)41-18-8-10-21-44(41)56(54)66-53)23-27-52(46)65-55(47)51(33-39)61(36-13-3-1-4-14-36)38-25-26-50-45(31-38)42-19-11-12-22-49(42)62(50)37-15-5-2-6-16-37/h1-33H.
What are the key properties of [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?
[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 has a molecular weight of 914.96 g/mol, XLogP of 16.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 153311625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).