[4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-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

C172H96F12N4O14S14 — CID 157306583

IUPAC[4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-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
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)c2sc3ccc(-c4cccc5sc6ccccc6c45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2sc3ccc(-c4cccc5sc6ccccc6c45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3oc4ccccc4c3c2)c2sc3ccc(-c4cccc5sc6ccccc6c45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2sc3ccc(-c4cccc5sc6ccccc6c45)cc3c2c1)C(F)(F)F
InChIInChI=1S/2C43H24F3NO4S3.2C43H24F3NO3S4/c44-43(45,46)54(48,49)51-28-23-34-33-21-25(29-13-8-16-40-41(29)32-12-5-7-15-38(32)52-40)17-20-39(33)53-42(34)35(24-28)47(26-9-2-1-3-10-26)27-18-19-31-30-11-4-6-14-36(30)50-37(31)22-27;44-43(45,46)54(48,49)51-28-23-34-33-21-25(29-13-8-16-40-41(29)31-12-5-7-15-38(31)52-40)17-20-39(33)53-42(34)35(24-28)47(26-9-2-1-3-10-26)27-18-19-37-32(22-27)30-11-4-6-14-36(30)50-37;44-43(45,46)54(48,49)50-28-23-34-33-21-25(29-13-8-16-39-41(29)32-12-5-7-15-37(32)51-39)17-20-38(33)53-42(34)35(24-28)47(26-9-2-1-3-10-26)27-18-19-31-30-11-4-6-14-36(30)52-40(31)22-27;44-43(45,46)54(48,49)50-28-23-34-32-21-25(29-13-8-16-40-41(29)31-12-5-7-15-37(31)52-40)17-19-39(32)53-42(34)35(24-28)47(26-9-2-1-3-10-26)27-18-20-38-33(22-27)30-11-4-6-14-36(30)51-38/h4*1-24H
InChIKeyBCNVJXRLVORYTM-UHFFFAOYSA-N
MW3119.59 g/mol
LogP55.69
Rot. Bonds24

About [4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-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

[4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-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 (PubChem CID 157306583) has the molecular formula C172H96F12N4O14S14 and a molecular weight of 3119.59 g/mol. Its IUPAC name is [4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-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.

Molecular Properties

Compound Name[4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-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
PubChem CID157306583
Molecular FormulaC172H96F12N4O14S14
Molecular Weight3119.59 g/mol
Exact Mass3116.28
IUPAC Name[4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-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
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)c2sc3ccc(-c4cccc5sc6ccccc6c45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2sc3ccc(-c4cccc5sc6ccccc6c45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3oc4ccccc4c3c2)c2sc3ccc(-c4cccc5sc6ccccc6c45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2sc3ccc(-c4cccc5sc6ccccc6c45)cc3c2c1)C(F)(F)F
InChIInChI=1S/2C43H24F3NO4S3.2C43H24F3NO3S4/c44-43(45,46)54(48,49)51-28-23-34-33-21-25(29-13-8-16-40-41(29)32-12-5-7-15-38(32)52-40)17-20-39(33)53-42(34)35(24-28)47(26-9-2-1-3-10-26)27-18-19-31-30-11-4-6-14-36(30)50-37(31)22-27;44-43(45,46)54(48,49)51-28-23-34-33-21-25(29-13-8-16-40-41(29)31-12-5-7-15-38(31)52-40)17-20-39(33)53-42(34)35(24-28)47(26-9-2-1-3-10-26)27-18-19-37-32(22-27)30-11-4-6-14-36(30)50-37;44-43(45,46)54(48,49)50-28-23-34-33-21-25(29-13-8-16-39-41(29)32-12-5-7-15-37(32)51-39)17-20-38(33)53-42(34)35(24-28)47(26-9-2-1-3-10-26)27-18-19-31-30-11-4-6-14-36(30)52-40(31)22-27;44-43(45,46)54(48,49)50-28-23-34-32-21-25(29-13-8-16-40-41(29)31-12-5-7-15-37(31)52-40)17-19-39(32)53-42(34)35(24-28)47(26-9-2-1-3-10-26)27-18-20-38-33(22-27)30-11-4-6-14-36(30)51-38/h4*1-24H
InChIKeyBCNVJXRLVORYTM-UHFFFAOYSA-N
XLogP55.69
TPSA212.72 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003119.59
LogP ≤ 555.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze [4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-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 with MolForge

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Related Compounds

[4-(N-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 157071880
[8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311647
[4-(N-dibenzofuran-3-ylanilino)-8-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 153311659
[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-8-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 159461814
N,N-bis(4-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine;N,N-bis(4-dibenzothiophen-2-ylphenyl)dibenzofuran-3-amine;N-(3-dibenzothiophen-3-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)dibenzofuran-3-amine;N-(3-dibenzothiophen-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine;N-(3-dibenzothiophen-4-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)dibenzofuran-3-amine;N-(3-dibenzothiophen-4-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)dibenzofuran-3-amine;N-(3-dibenzothiophen-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)dibenzofuran-3-amine;N-(4-dibenzothiophen-1-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)dibenzofuran-3-amine
CID 165033470
N-(3-dibenzothiophen-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine
CID 165073444
N-dibenzothiophen-2-yl-N-phenyl-8-[4-[2-(N-phenylanilino)phenyl]phenyl]dibenzofuran-3-amine
CID 155172831
7-N-dibenzofuran-3-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;7-N-dibenzothiophen-3-yl-2-N-(4-naphthalen-1-ylphenyl)-2-N-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-4-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 167608369
[8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311598
N-(4-dibenzofuran-3-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-4-amine
CID 164949044
N-(3-dibenzothiophen-3-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine
CID 165073445
[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 153311683

Frequently Asked Questions

What is the IUPAC name of [4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-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?
The IUPAC name of [4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-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 (CID 157306583) is [4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-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.
What is the SMILES notation for [4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-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?
The canonical SMILES for [4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-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 is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)c2sc3ccc(-c4cccc5sc6ccccc6c45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2sc3ccc(-c4cccc5sc6ccccc6c45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3oc4ccccc4c3c2)c2sc3ccc(-c4cccc5sc6ccccc6c45)cc3c2c1)C(F)(F)F.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2sc3ccc(-c4cccc5sc6ccccc6c45)cc3c2c1)C(F)(F)F.
What is the InChIKey of [4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-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?
The InChIKey is BCNVJXRLVORYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C43H24F3NO4S3.2C43H24F3NO3S4/c44-43(45,46)54(48,49)51-28-23-34-33-21-25(29-13-8-16-40-41(29)32-12-5-7-15-38(32)52-40)17-20-39(33)53-42(34)35(24-28)47(26-9-2-1-3-10-26)27-18-19-31-30-11-4-6-14-36(30)50-37(31)22-27;44-43(45,46)54(48,49)51-28-23-34-33-21-25(29-13-8-16-40-41(29)31-12-5-7-15-38(31)52-40)17-20-39(33)53-42(34)35(24-28)47(26-9-2-1-3-10-26)27-18-19-37-32(22-27)30-11-4-6-14-36(30)50-37;44-43(45,46)54(48,49)50-28-23-34-33-21-25(29-13-8-16-39-41(29)32-12-5-7-15-37(32)51-39)17-20-38(33)53-42(34)35(24-28)47(26-9-2-1-3-10-26)27-18-19-31-30-11-4-6-14-36(30)52-40(31)22-27;44-43(45,46)54(48,49)50-28-23-34-32-21-25(29-13-8-16-40-41(29)31-12-5-7-15-37(31)52-40)17-19-39(32)53-42(34)35(24-28)47(26-9-2-1-3-10-26)27-18-20-38-33(22-27)30-11-4-6-14-36(30)51-38/h4*1-24H.
What are the key properties of [4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-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?
[4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-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 has a molecular weight of 3119.59 g/mol, XLogP of 55.69, 24 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-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 is sourced from PubChem (CID 157306583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).