[8-(9-dibenzothiophen-4-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(9-naphthalen-1-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenanthren-9-ylcarbazol-3-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

C153H93F9N6O10S6 — CID 160895713

IUPAC[8-(9-dibenzothiophen-4-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(9-naphthalen-1-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenanthren-9-ylcarbazol-3-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c2sc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cc5ccccc5c5ccccc45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2oc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5c4sc4ccccc45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5ccccc45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C57H35F3N2O3S2.C49H29F3N2O4S2.C47H29F3N2O3S2/c58-57(59,60)67(63,64)65-43-34-50-49-32-39(26-30-55(49)66-56(50)54(35-43)61(41-16-5-2-6-17-41)42-27-23-37(24-28-42)36-13-3-1-4-14-36)38-25-29-52-48(31-38)47-21-11-12-22-51(47)62(52)53-33-40-15-7-8-18-44(40)45-19-9-10-20-46(45)53;50-49(51,52)60(55,56)58-34-28-40-39-27-31(23-25-45(39)57-47(40)44(29-34)53(32-12-3-1-4-13-32)33-14-5-2-6-15-33)30-22-24-42-38(26-30)35-16-7-9-19-41(35)54(42)43-20-11-18-37-36-17-8-10-21-46(36)59-48(37)43;48-47(49,50)57(53,54)55-35-28-40-39-27-32(23-25-45(39)56-46(40)44(29-35)51(33-14-3-1-4-15-33)34-16-5-2-6-17-34)31-22-24-43-38(26-31)37-19-9-10-20-42(37)52(43)41-21-11-13-30-12-7-8-18-36(30)41/h1-35H;1-29H;1-29H
InChIKeySOVSIKDNWCGPDY-UHFFFAOYSA-N
MW2538.84 g/mol
LogP44.58
Rot. Bonds22

About [8-(9-dibenzothiophen-4-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(9-naphthalen-1-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenanthren-9-ylcarbazol-3-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

[8-(9-dibenzothiophen-4-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(9-naphthalen-1-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenanthren-9-ylcarbazol-3-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 160895713) has the molecular formula C153H93F9N6O10S6 and a molecular weight of 2538.84 g/mol. Its IUPAC name is [8-(9-dibenzothiophen-4-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(9-naphthalen-1-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenanthren-9-ylcarbazol-3-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-(9-dibenzothiophen-4-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(9-naphthalen-1-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenanthren-9-ylcarbazol-3-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
PubChem CID160895713
Molecular FormulaC153H93F9N6O10S6
Molecular Weight2538.84 g/mol
Exact Mass2536.51
IUPAC Name[8-(9-dibenzothiophen-4-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(9-naphthalen-1-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenanthren-9-ylcarbazol-3-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c2sc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cc5ccccc5c5ccccc45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2oc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5c4sc4ccccc45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5ccccc45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C57H35F3N2O3S2.C49H29F3N2O4S2.C47H29F3N2O3S2/c58-57(59,60)67(63,64)65-43-34-50-49-32-39(26-30-55(49)66-56(50)54(35-43)61(41-16-5-2-6-17-41)42-27-23-37(24-28-42)36-13-3-1-4-14-36)38-25-29-52-48(31-38)47-21-11-12-22-51(47)62(52)53-33-40-15-7-8-18-44(40)45-19-9-10-20-46(45)53;50-49(51,52)60(55,56)58-34-28-40-39-27-31(23-25-45(39)57-47(40)44(29-34)53(32-12-3-1-4-13-32)33-14-5-2-6-15-33)30-22-24-42-38(26-30)35-16-7-9-19-41(35)54(42)43-20-11-18-37-36-17-8-10-21-46(36)59-48(37)43;48-47(49,50)57(53,54)55-35-28-40-39-27-32(23-25-45(39)56-46(40)44(29-35)51(33-14-3-1-4-15-33)34-16-5-2-6-17-34)31-22-24-43-38(26-31)37-19-9-10-20-42(37)52(43)41-21-11-13-30-12-7-8-18-36(30)41/h1-35H;1-29H;1-29H
InChIKeySOVSIKDNWCGPDY-UHFFFAOYSA-N
XLogP44.58
TPSA167.76 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002538.84
LogP ≤ 544.58
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-(9-dibenzothiophen-4-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(9-naphthalen-1-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenanthren-9-ylcarbazol-3-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-(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
[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

Frequently Asked Questions

What is the IUPAC name of [8-(9-dibenzothiophen-4-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(9-naphthalen-1-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenanthren-9-ylcarbazol-3-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8-(9-dibenzothiophen-4-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(9-naphthalen-1-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenanthren-9-ylcarbazol-3-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 160895713) is [8-(9-dibenzothiophen-4-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(9-naphthalen-1-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenanthren-9-ylcarbazol-3-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-(9-dibenzothiophen-4-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(9-naphthalen-1-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenanthren-9-ylcarbazol-3-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-(9-dibenzothiophen-4-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(9-naphthalen-1-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenanthren-9-ylcarbazol-3-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c2sc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cc5ccccc5c5ccccc45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2oc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5c4sc4ccccc45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5ccccc45)cc3c2c1)C(F)(F)F.
What is the InChIKey of [8-(9-dibenzothiophen-4-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(9-naphthalen-1-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenanthren-9-ylcarbazol-3-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is SOVSIKDNWCGPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35F3N2O3S2.C49H29F3N2O4S2.C47H29F3N2O3S2/c58-57(59,60)67(63,64)65-43-34-50-49-32-39(26-30-55(49)66-56(50)54(35-43)61(41-16-5-2-6-17-41)42-27-23-37(24-28-42)36-13-3-1-4-14-36)38-25-29-52-48(31-38)47-21-11-12-22-51(47)62(52)53-33-40-15-7-8-18-44(40)45-19-9-10-20-46(45)53;50-49(51,52)60(55,56)58-34-28-40-39-27-31(23-25-45(39)57-47(40)44(29-34)53(32-12-3-1-4-13-32)33-14-5-2-6-15-33)30-22-24-42-38(26-30)35-16-7-9-19-41(35)54(42)43-20-11-18-37-36-17-8-10-21-46(36)59-48(37)43;48-47(49,50)57(53,54)55-35-28-40-39-27-32(23-25-45(39)56-46(40)44(29-35)51(33-14-3-1-4-15-33)34-16-5-2-6-17-34)31-22-24-43-38(26-31)37-19-9-10-20-42(37)52(43)41-21-11-13-30-12-7-8-18-36(30)41/h1-35H;1-29H;1-29H.
What are the key properties of [8-(9-dibenzothiophen-4-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(9-naphthalen-1-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenanthren-9-ylcarbazol-3-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
[8-(9-dibenzothiophen-4-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(9-naphthalen-1-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenanthren-9-ylcarbazol-3-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 2538.84 g/mol, XLogP of 44.58, 22 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(9-dibenzothiophen-4-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(9-naphthalen-1-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-phenanthren-9-ylcarbazol-3-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 160895713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).