[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;[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenylcarbazol-1-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

C149H91F9N6O11S5 — CID 157291177

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-19-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenylcarbazol-1-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c2sc3ccc(-c4cccc5c6ccccc6n(-c6ccccc6)c45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2oc3ccc(-c4cccc5c4oc4c6ccccc6c6ccccc6c54)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(-c4cccc5c6ccccc6n(-c6ccccc6)c45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C57H33F3N2O5S.C49H31F3N2O3S2.C43H27F3N2O3S2/c58-57(59,60)68(63,64)67-38-32-48-47-30-34(39-23-13-24-45-53-43-21-9-7-18-40(43)41-19-8-10-22-44(41)56(53)66-54(39)45)26-29-52(47)65-55(48)51(33-38)61(35-14-3-1-4-15-35)37-27-28-50-46(31-37)42-20-11-12-25-49(42)62(50)36-16-5-2-6-17-36;50-49(51,52)59(55,56)57-38-30-43-42-29-34(39-20-12-21-41-40-19-10-11-22-44(40)54(47(39)41)36-17-8-3-9-18-36)25-28-46(42)58-48(43)45(31-38)53(35-15-6-2-7-16-35)37-26-23-33(24-27-37)32-13-4-1-5-14-32;44-43(45,46)53(49,50)51-32-26-37-36-25-28(33-20-12-21-35-34-19-10-11-22-38(34)48(41(33)35)31-17-8-3-9-18-31)23-24-40(36)52-42(37)39(27-32)47(29-13-4-1-5-14-29)30-15-6-2-7-16-30/h1-33H;1-31H;1-27H
InChIKeyBAUYWBYKVBYGOB-UHFFFAOYSA-N
MW2472.71 g/mol
LogP42.95
Rot. Bonds22

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-19-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenylcarbazol-1-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-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-19-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenylcarbazol-1-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 157291177) has the molecular formula C149H91F9N6O11S5 and a molecular weight of 2472.71 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-19-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenylcarbazol-1-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-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-19-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenylcarbazol-1-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
PubChem CID157291177
Molecular FormulaC149H91F9N6O11S5
Molecular Weight2472.71 g/mol
Exact Mass2470.52
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-19-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenylcarbazol-1-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c2sc3ccc(-c4cccc5c6ccccc6n(-c6ccccc6)c45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2oc3ccc(-c4cccc5c4oc4c6ccccc6c6ccccc6c54)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(-c4cccc5c6ccccc6n(-c6ccccc6)c45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C57H33F3N2O5S.C49H31F3N2O3S2.C43H27F3N2O3S2/c58-57(59,60)68(63,64)67-38-32-48-47-30-34(39-23-13-24-45-53-43-21-9-7-18-40(43)41-19-8-10-22-44(41)56(53)66-54(39)45)26-29-52(47)65-55(48)51(33-38)61(35-14-3-1-4-15-35)37-27-28-50-46(31-37)42-20-11-12-25-49(42)62(50)36-16-5-2-6-17-36;50-49(51,52)59(55,56)57-38-30-43-42-29-34(39-20-12-21-41-40-19-10-11-22-44(40)54(47(39)41)36-17-8-3-9-18-36)25-28-46(42)58-48(43)45(31-38)53(35-15-6-2-7-16-35)37-26-23-33(24-27-37)32-13-4-1-5-14-32;44-43(45,46)53(49,50)51-32-26-37-36-25-28(33-20-12-21-35-34-19-10-11-22-38(34)48(41(33)35)31-17-8-3-9-18-31)23-24-40(36)52-42(37)39(27-32)47(29-13-4-1-5-14-29)30-15-6-2-7-16-30/h1-33H;1-31H;1-27H
InChIKeyBAUYWBYKVBYGOB-UHFFFAOYSA-N
XLogP42.95
TPSA180.90 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002472.71
LogP ≤ 542.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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-19-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenylcarbazol-1-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[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
[10-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate
CID 142310341
[8-(9-dibenzothiophen-4-ylcarbazol-1-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311589
[10-(N-dibenzothiophen-2-ylanilino)-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate
CID 153311591
[10-(N-naphthalen-2-ylanilino)-5-(5-phenylbenzo[b]carbazol-2-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate
CID 153311596
[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
[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
[8-naphtho[1,2-b][1]benzothiol-8-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311670
[8-dibenzofuran-1-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzofuran-1-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-2-ylanilino)-8-(9-phenylcarbazol-4-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-3-ylanilino)-8-(9-phenylcarbazol-4-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(11-phenylbenzo[a]carbazol-7-yl)-4-(N-[3-(9-phenylcarbazol-1-yl)phenyl]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
CID 157536689
[8-(N-dibenzothiophen-2-ylanilino)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(N-dibenzothiophen-2-yl-4-phenylanilino)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-naphthalen-2-ylanilino)-8-(N-phenanthren-9-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 157543392

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-19-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenylcarbazol-1-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-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-19-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenylcarbazol-1-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 157291177) 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-19-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenylcarbazol-1-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-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-19-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenylcarbazol-1-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-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-19-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenylcarbazol-1-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c2sc3ccc(-c4cccc5c6ccccc6n(-c6ccccc6)c45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2oc3ccc(-c4cccc5c4oc4c6ccccc6c6ccccc6c54)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(-c4cccc5c6ccccc6n(-c6ccccc6)c45)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-19-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenylcarbazol-1-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is BAUYWBYKVBYGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33F3N2O5S.C49H31F3N2O3S2.C43H27F3N2O3S2/c58-57(59,60)68(63,64)67-38-32-48-47-30-34(39-23-13-24-45-53-43-21-9-7-18-40(43)41-19-8-10-22-44(41)56(53)66-54(39)45)26-29-52(47)65-55(48)51(33-38)61(35-14-3-1-4-15-35)37-27-28-50-46(31-37)42-20-11-12-25-49(42)62(50)36-16-5-2-6-17-36;50-49(51,52)59(55,56)57-38-30-43-42-29-34(39-20-12-21-41-40-19-10-11-22-44(40)54(47(39)41)36-17-8-3-9-18-36)25-28-46(42)58-48(43)45(31-38)53(35-15-6-2-7-16-35)37-26-23-33(24-27-37)32-13-4-1-5-14-32;44-43(45,46)53(49,50)51-32-26-37-36-25-28(33-20-12-21-35-34-19-10-11-22-38(34)48(41(33)35)31-17-8-3-9-18-31)23-24-40(36)52-42(37)39(27-32)47(29-13-4-1-5-14-29)30-15-6-2-7-16-30/h1-33H;1-31H;1-27H.
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-19-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenylcarbazol-1-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-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-19-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenylcarbazol-1-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 2472.71 g/mol, XLogP of 42.95, 22 rotatable bonds, 0 hydrogen bond donors, and 19 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-19-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenylcarbazol-1-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 157291177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).