[4,7-bis(N-phenylanilino)-[1]benzothiolo[2,3-c]pyridin-1-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(N-dibenzothiophen-3-ylanilino)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[6-naphtho[2,1-b][1]benzofuran-10-yl-4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

C249H161F18N13O22S11 — CID 163802082

IUPAC[4,7-bis(N-phenylanilino)-[1]benzothiolo[2,3-c]pyridin-1-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(N-dibenzothiophen-3-ylanilino)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[6-naphtho[2,1-b][1]benzofuran-10-yl-4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3oc4ccccc4c3c2)c2oc3ccc(N(c4ccccc4)c4ccccc4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2oc3ccc(N(c4ccccc4)c4ccccc4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3c(-c4ccc5oc6ccc7ccccc7c6c5c4)cc(N(c4ccccc4)c4ccccc4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(N(c4ccccc4)c4ccc5c(c4)sc4ccccc45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(N(c4ccccc4)c4ccccc4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1ncc(N(c2ccccc2)c2ccccc2)c2c1sc1cc(N(c3ccccc3)c3ccccc3)ccc12)C(F)(F)F
InChIInChI=1S/C53H33F3N2O4S2.C43H27F3N2O5S.C43H27F3N2O3S3.C37H25F3N2O4S.C37H25F3N2O3S2.C36H24F3N3O3S2/c54-53(55,56)64(59,60)62-41-32-45-44-31-40(57(36-16-5-1-6-17-36)37-18-7-2-8-19-37)30-43(35-26-27-48-46(29-35)50-42-24-14-13-15-34(42)25-28-49(50)61-48)51(44)63-52(45)47(33-41)58(38-20-9-3-10-21-38)39-22-11-4-12-23-39;44-43(45,46)54(49,50)53-33-26-37-36-24-31(47(28-12-4-1-5-13-28)29-14-6-2-7-15-29)20-23-41(36)52-42(37)38(27-33)48(30-16-8-3-9-17-30)32-21-22-40-35(25-32)34-18-10-11-19-39(34)51-40;44-43(45,46)54(49,50)51-33-26-37-36-24-31(47(28-12-4-1-5-13-28)32-20-22-35-34-18-10-11-19-39(34)52-41(35)25-32)21-23-40(36)53-42(37)38(27-33)48(29-14-6-2-7-15-29)30-16-8-3-9-17-30;38-37(39,40)47(43,44)46-31-24-33-32-23-30(41(26-13-5-1-6-14-26)27-15-7-2-8-16-27)21-22-35(32)45-36(33)34(25-31)42(28-17-9-3-10-18-28)29-19-11-4-12-20-29;38-37(39,40)47(43,44)45-31-24-33-32-23-30(41(26-13-5-1-6-14-26)27-15-7-2-8-16-27)21-22-35(32)46-36(33)34(25-31)42(28-17-9-3-10-18-28)29-19-11-4-12-20-29;37-36(38,39)47(43,44)45-35-34-33(31(24-40-35)42(27-17-9-3-10-18-27)28-19-11-4-12-20-28)30-22-21-29(23-32(30)46-34)41(25-13-5-1-6-14-25)26-15-7-2-8-16-26/h1-33H;2*1-27H;2*1-25H;1-24H
InChIKeyNFWHVNRSGNKOQD-UHFFFAOYSA-N
MW4381.80 g/mol
LogP74.78
Rot. Bonds49

About [4,7-bis(N-phenylanilino)-[1]benzothiolo[2,3-c]pyridin-1-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(N-dibenzothiophen-3-ylanilino)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[6-naphtho[2,1-b][1]benzofuran-10-yl-4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

[4,7-bis(N-phenylanilino)-[1]benzothiolo[2,3-c]pyridin-1-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(N-dibenzothiophen-3-ylanilino)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[6-naphtho[2,1-b][1]benzofuran-10-yl-4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 163802082) has the molecular formula C249H161F18N13O22S11 and a molecular weight of 4381.80 g/mol. Its IUPAC name is [4,7-bis(N-phenylanilino)-[1]benzothiolo[2,3-c]pyridin-1-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(N-dibenzothiophen-3-ylanilino)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[6-naphtho[2,1-b][1]benzofuran-10-yl-4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4,7-bis(N-phenylanilino)-[1]benzothiolo[2,3-c]pyridin-1-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(N-dibenzothiophen-3-ylanilino)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[6-naphtho[2,1-b][1]benzofuran-10-yl-4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
PubChem CID163802082
Molecular FormulaC249H161F18N13O22S11
Molecular Weight4381.80 g/mol
Exact Mass4377.85
IUPAC Name[4,7-bis(N-phenylanilino)-[1]benzothiolo[2,3-c]pyridin-1-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(N-dibenzothiophen-3-ylanilino)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[6-naphtho[2,1-b][1]benzofuran-10-yl-4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3oc4ccccc4c3c2)c2oc3ccc(N(c4ccccc4)c4ccccc4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2oc3ccc(N(c4ccccc4)c4ccccc4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3c(-c4ccc5oc6ccc7ccccc7c6c5c4)cc(N(c4ccccc4)c4ccccc4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(N(c4ccccc4)c4ccc5c(c4)sc4ccccc45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(N(c4ccccc4)c4ccccc4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1ncc(N(c2ccccc2)c2ccccc2)c2c1sc1cc(N(c3ccccc3)c3ccccc3)ccc12)C(F)(F)F
InChIInChI=1S/C53H33F3N2O4S2.C43H27F3N2O5S.C43H27F3N2O3S3.C37H25F3N2O4S.C37H25F3N2O3S2.C36H24F3N3O3S2/c54-53(55,56)64(59,60)62-41-32-45-44-31-40(57(36-16-5-1-6-17-36)37-18-7-2-8-19-37)30-43(35-26-27-48-46(29-35)50-42-24-14-13-15-34(42)25-28-49(50)61-48)51(44)63-52(45)47(33-41)58(38-20-9-3-10-21-38)39-22-11-4-12-23-39;44-43(45,46)54(49,50)53-33-26-37-36-24-31(47(28-12-4-1-5-13-28)29-14-6-2-7-15-29)20-23-41(36)52-42(37)38(27-33)48(30-16-8-3-9-17-30)32-21-22-40-35(25-32)34-18-10-11-19-39(34)51-40;44-43(45,46)54(49,50)51-33-26-37-36-24-31(47(28-12-4-1-5-13-28)32-20-22-35-34-18-10-11-19-39(34)52-41(35)25-32)21-23-40(36)53-42(37)38(27-33)48(29-14-6-2-7-15-29)30-16-8-3-9-17-30;38-37(39,40)47(43,44)46-31-24-33-32-23-30(41(26-13-5-1-6-14-26)27-15-7-2-8-16-27)21-22-35(32)45-36(33)34(25-31)42(28-17-9-3-10-18-28)29-19-11-4-12-20-29;38-37(39,40)47(43,44)45-31-24-33-32-23-30(41(26-13-5-1-6-14-26)27-15-7-2-8-16-27)21-22-35(32)46-36(33)34(25-31)42(28-17-9-3-10-18-28)29-19-11-4-12-20-29;37-36(38,39)47(43,44)45-35-34-33(31(24-40-35)42(27-17-9-3-10-18-27)28-19-11-4-12-20-28)30-22-21-29(23-32(30)46-34)41(25-13-5-1-6-14-25)26-15-7-2-8-16-26/h1-33H;2*1-27H;2*1-25H;1-24H
InChIKeyNFWHVNRSGNKOQD-UHFFFAOYSA-N
XLogP74.78
TPSA364.55 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds49
Heavy Atoms313
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004381.80
LogP ≤ 574.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Analyze [4,7-bis(N-phenylanilino)-[1]benzothiolo[2,3-c]pyridin-1-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(N-dibenzothiophen-3-ylanilino)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[6-naphtho[2,1-b][1]benzofuran-10-yl-4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[4-[4a,9b-dihydrodibenzothiophen-3-yl(dibenzothiophen-2-yl)amino]-8-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-dibenzothiophen-4-ylcarbazol-3-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(9,9-dimethylfluoren-3-yl)-4-(N-(9,9-dimethylfluoren-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(9,9-dimethylfluoren-3-yl)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9-methyl-9-phenylfluoren-3-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 158359738
[8-(9-dibenzothiophen-4-ylcarbazol-1-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-8-(9,9-dimethylfluoren-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9,9-dimethylfluoren-1-yl)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-1-yl)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 158485748
[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-8-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9,9-dimethylfluoren-3-yl)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 159461813
[10-(N-dibenzothiophen-2-ylanilino)-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate;[10-(N-naphthalen-2-ylanilino)-5-(5-phenylbenzo[b]carbazol-2-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate;[8-(7-phenylbenzo[c]carbazol-10-yl)-4-(4-phenyl-N-(2,3,4,5-tetradeuteriophenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 159758294
[4,8-bis(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-3-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 160583338
[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
[8-[4-[N-([1]benzothiolo[3,2-b]pyridin-8-yl)anilino]phenyl]-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-2-ylanilino)-8-[3-(N-(9-phenylcarbazol-4-yl)anilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-4-ylanilino)-8-[2-(N-isoquinolin-8-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 160972853
[8-(N-(9,9-dimethylfluoren-2-yl)anilino)-4-(N-(9-naphthalen-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-naphtho[1,2-b][1]benzothiol-8-ylanilino)-8-(N-(5-phenylpyrido[3,2-b]indol-7-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 160995321
[8-(9-dibenzothiophen-4-ylcarbazol-1-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-8-(9,9-dimethylfluoren-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(9,9-dimethylfluoren-1-yl)-4-(N-phenylanilino)dibenzothiophen-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;[4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-1-yl)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 161006684
[4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzothiophen-2-ylanilino)-8-naphtho[2,3-b][1]benzothiol-1-yldibenzofuran-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-1-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-1-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 161571638
[8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-4-yl-4-(N-naphthalen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 161740630
[10-(N-dibenzothiophen-2-ylanilino)-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate;[10-(N-naphthalen-2-ylanilino)-5-(5-phenylbenzo[b]carbazol-2-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate;[5-(9-naphthalen-1-ylcarbazol-3-yl)-10-(N-phenylanilino)naphtho[1,2-b][1]benzothiol-8-yl] trifluoromethanesulfonate;[8-(9-phenanthren-9-ylcarbazol-3-yl)-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(11-phenylbenzo[a]carbazol-8-yl)-4-(N-[3-(9-phenylcarbazol-1-yl)phenyl]anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-(7-phenylbenzo[c]carbazol-10-yl)-4-(4-phenyl-N-(2,3,4,5-tetradeuteriophenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 161953236

Frequently Asked Questions

What is the IUPAC name of [4,7-bis(N-phenylanilino)-[1]benzothiolo[2,3-c]pyridin-1-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(N-dibenzothiophen-3-ylanilino)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[6-naphtho[2,1-b][1]benzofuran-10-yl-4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4,7-bis(N-phenylanilino)-[1]benzothiolo[2,3-c]pyridin-1-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(N-dibenzothiophen-3-ylanilino)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[6-naphtho[2,1-b][1]benzofuran-10-yl-4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 163802082) is [4,7-bis(N-phenylanilino)-[1]benzothiolo[2,3-c]pyridin-1-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(N-dibenzothiophen-3-ylanilino)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[6-naphtho[2,1-b][1]benzofuran-10-yl-4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4,7-bis(N-phenylanilino)-[1]benzothiolo[2,3-c]pyridin-1-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(N-dibenzothiophen-3-ylanilino)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[6-naphtho[2,1-b][1]benzofuran-10-yl-4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4,7-bis(N-phenylanilino)-[1]benzothiolo[2,3-c]pyridin-1-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(N-dibenzothiophen-3-ylanilino)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[6-naphtho[2,1-b][1]benzofuran-10-yl-4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3oc4ccccc4c3c2)c2oc3ccc(N(c4ccccc4)c4ccccc4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2oc3ccc(N(c4ccccc4)c4ccccc4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3c(-c4ccc5oc6ccc7ccccc7c6c5c4)cc(N(c4ccccc4)c4ccccc4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(N(c4ccccc4)c4ccc5c(c4)sc4ccccc45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(N(c4ccccc4)c4ccccc4)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1ncc(N(c2ccccc2)c2ccccc2)c2c1sc1cc(N(c3ccccc3)c3ccccc3)ccc12)C(F)(F)F.
What is the InChIKey of [4,7-bis(N-phenylanilino)-[1]benzothiolo[2,3-c]pyridin-1-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(N-dibenzothiophen-3-ylanilino)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[6-naphtho[2,1-b][1]benzofuran-10-yl-4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is NFWHVNRSGNKOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33F3N2O4S2.C43H27F3N2O5S.C43H27F3N2O3S3.C37H25F3N2O4S.C37H25F3N2O3S2.C36H24F3N3O3S2/c54-53(55,56)64(59,60)62-41-32-45-44-31-40(57(36-16-5-1-6-17-36)37-18-7-2-8-19-37)30-43(35-26-27-48-46(29-35)50-42-24-14-13-15-34(42)25-28-49(50)61-48)51(44)63-52(45)47(33-41)58(38-20-9-3-10-21-38)39-22-11-4-12-23-39;44-43(45,46)54(49,50)53-33-26-37-36-24-31(47(28-12-4-1-5-13-28)29-14-6-2-7-15-29)20-23-41(36)52-42(37)38(27-33)48(30-16-8-3-9-17-30)32-21-22-40-35(25-32)34-18-10-11-19-39(34)51-40;44-43(45,46)54(49,50)51-33-26-37-36-24-31(47(28-12-4-1-5-13-28)32-20-22-35-34-18-10-11-19-39(34)52-41(35)25-32)21-23-40(36)53-42(37)38(27-33)48(29-14-6-2-7-15-29)30-16-8-3-9-17-30;38-37(39,40)47(43,44)46-31-24-33-32-23-30(41(26-13-5-1-6-14-26)27-15-7-2-8-16-27)21-22-35(32)45-36(33)34(25-31)42(28-17-9-3-10-18-28)29-19-11-4-12-20-29;38-37(39,40)47(43,44)45-31-24-33-32-23-30(41(26-13-5-1-6-14-26)27-15-7-2-8-16-27)21-22-35(32)46-36(33)34(25-31)42(28-17-9-3-10-18-28)29-19-11-4-12-20-29;37-36(38,39)47(43,44)45-35-34-33(31(24-40-35)42(27-17-9-3-10-18-27)28-19-11-4-12-20-28)30-22-21-29(23-32(30)46-34)41(25-13-5-1-6-14-25)26-15-7-2-8-16-26/h1-33H;2*1-27H;2*1-25H;1-24H.
What are the key properties of [4,7-bis(N-phenylanilino)-[1]benzothiolo[2,3-c]pyridin-1-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(N-dibenzothiophen-3-ylanilino)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[6-naphtho[2,1-b][1]benzofuran-10-yl-4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
[4,7-bis(N-phenylanilino)-[1]benzothiolo[2,3-c]pyridin-1-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(N-dibenzothiophen-3-ylanilino)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[6-naphtho[2,1-b][1]benzofuran-10-yl-4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 4381.80 g/mol, XLogP of 74.78, 49 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for [4,7-bis(N-phenylanilino)-[1]benzothiolo[2,3-c]pyridin-1-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-2-ylanilino)-8-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[8-(N-dibenzothiophen-3-ylanilino)-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[6-naphtho[2,1-b][1]benzofuran-10-yl-4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 163802082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).