[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate

C51H31F3N2O4S2 — CID 122634213

IUPAC[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccc3ccccc3c2)c2ccc3oc4ccccc4c3c2)ccc1N(c1ccc2ccccc2c1)c1ccc2sc3ccccc3c2c1)C(F)(F)F
InChIInChI=1S/C51H31F3N2O4S2/c52-51(53,54)62(57,58)60-48-31-40(55(36-19-17-32-9-1-3-11-34(32)27-36)38-22-25-47-43(29-38)41-13-5-7-15-46(41)59-47)21-24-45(48)56(37-20-18-33-10-2-4-12-35(33)28-37)39-23-26-50-44(30-39)42-14-6-8-16-49(42)61-50/h1-31H
InChIKeyZGAXTAUYLBNWRX-UHFFFAOYSA-N
MW856.95 g/mol
LogP15.43
Rot. Bonds8

About [5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate

[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate (PubChem CID 122634213) has the molecular formula C51H31F3N2O4S2 and a molecular weight of 856.95 g/mol. Its IUPAC name is [5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate
PubChem CID122634213
Molecular FormulaC51H31F3N2O4S2
Molecular Weight856.95 g/mol
Exact Mass856.17
IUPAC Name[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccc3ccccc3c2)c2ccc3oc4ccccc4c3c2)ccc1N(c1ccc2ccccc2c1)c1ccc2sc3ccccc3c2c1)C(F)(F)F
InChIInChI=1S/C51H31F3N2O4S2/c52-51(53,54)62(57,58)60-48-31-40(55(36-19-17-32-9-1-3-11-34(32)27-36)38-22-25-47-43(29-38)41-13-5-7-15-46(41)59-47)21-24-45(48)56(37-20-18-33-10-2-4-12-35(33)28-37)39-23-26-50-44(30-39)42-14-6-8-16-49(42)61-50/h1-31H
InChIKeyZGAXTAUYLBNWRX-UHFFFAOYSA-N
XLogP15.43
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.95
LogP ≤ 515.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-N-methyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine
CID 23593369
6-N-dibenzofuran-1-yl-1-N-dibenzothiophen-1-yl-1-N,6-N-bis(2-fluorophenyl)pyrene-1,6-diamine
CID 89798902
N-(4-fluorophenyl)-N-naphtho[1,2-b][1]benzothiol-5-yldibenzofuran-4-amine
CID 90263488
5-N,10-N-di(dibenzofuran-4-yl)-5-N,10-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzothiole-5,10-diamine
CID 90263548
N-(4-fluorophenyl)-N-naphtho[2,1-b][1]benzothiol-10-yldibenzofuran-4-amine
CID 90263603
6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine
CID 90263667
6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine
CID 90263833
[4-(4-dibenzofuran-4-yl-N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl] trifluoromethanesulfonate
CID 117976039
4-N-dibenzofuran-2-yl-1-N,4-N-diphenyl-1-N-[4-(trifluoromethylsulfanyl)phenyl]benzene-1,4-diamine
CID 118070514
[3-(N-dibenzofuran-2-ylanilino)-2-(N-naphthalen-2-ylanilino)phenyl] trifluoromethanesulfonate
CID 122634146
[2-[Dibenzofuran-1-yl(dibenzothiophen-1-yl)amino]-6-[(9,9-dimethylfluoren-4-yl)-naphthalen-1-ylamino]phenyl] trifluoromethanesulfonate
CID 122634245
[4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenyl] trifluoromethanesulfonate
CID 122634247

Frequently Asked Questions

What is the IUPAC name of [5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate?
The IUPAC name of [5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate (CID 122634213) is [5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccc3ccccc3c2)c2ccc3oc4ccccc4c3c2)ccc1N(c1ccc2ccccc2c1)c1ccc2sc3ccccc3c2c1)C(F)(F)F.
What is the InChIKey of [5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate?
The InChIKey is ZGAXTAUYLBNWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31F3N2O4S2/c52-51(53,54)62(57,58)60-48-31-40(55(36-19-17-32-9-1-3-11-34(32)27-36)38-22-25-47-43(29-38)41-13-5-7-15-46(41)59-47)21-24-45(48)56(37-20-18-33-10-2-4-12-35(33)28-37)39-23-26-50-44(30-39)42-14-6-8-16-49(42)61-50/h1-31H.
What are the key properties of [5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate?
[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate has a molecular weight of 856.95 g/mol, XLogP of 15.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 122634213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).