[4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl] trifluoromethanesulfonate

C31H22F3NO3S — CID 118006048

IUPAC[4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(N(c2ccccc2-c2ccccc2)c2ccccc2-c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C31H22F3NO3S/c32-31(33,34)39(36,37)38-26-21-19-25(20-22-26)35(29-17-9-7-15-27(29)23-11-3-1-4-12-23)30-18-10-8-16-28(30)24-13-5-2-6-14-24/h1-22H
InChIKeyHCMOUZNEWULUOG-UHFFFAOYSA-N
MW545.58 g/mol
LogP8.72
Rot. Bonds7

About [4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl] trifluoromethanesulfonate

[4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl] trifluoromethanesulfonate (PubChem CID 118006048) has the molecular formula C31H22F3NO3S and a molecular weight of 545.58 g/mol. Its IUPAC name is [4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl] trifluoromethanesulfonate
PubChem CID118006048
Molecular FormulaC31H22F3NO3S
Molecular Weight545.58 g/mol
Exact Mass545.13
IUPAC Name[4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(N(c2ccccc2-c2ccccc2)c2ccccc2-c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C31H22F3NO3S/c32-31(33,34)39(36,37)38-26-21-19-25(20-22-26)35(29-17-9-7-15-27(29)23-11-3-1-4-12-23)30-18-10-8-16-28(30)24-13-5-2-6-14-24/h1-22H
InChIKeyHCMOUZNEWULUOG-UHFFFAOYSA-N
XLogP8.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate
CID 90112227
N-[4-[3,5-bis[4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenyl]phenyl]-2-phenyl-N-(2-phenylphenyl)aniline
CID 87182000
2-phenyl-N-(4-phenylphenyl)-N-[4-[2-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline
CID 121387002
[2-[dibenzothiophen-3-yl-(4-phenylnaphthalen-1-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate
CID 122634230
[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]borinic acid
CID 145128679
N-phenyl-2-(4-phenylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 172502156
[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
CID 130176801
[4-phenyl-2-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl] trifluoromethanesulfonate
CID 90337223
2-N-phenyl-2-N-(2-phenylphenyl)benzene-1,2-diamine
CID 175803313
N,2-diphenyl-N-(2-phenylphenyl)-4-[3-phenyl-4-(N-(2-phenylphenyl)anilino)phenyl]aniline
CID 121322799
2,4-diphenyl-N-(2-phenylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 174254200
N-(2-phenylphenyl)-N,8-bis(4-phenylphenyl)naphthalen-1-amine
CID 166041824

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl] trifluoromethanesulfonate (CID 118006048) is [4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(N(c2ccccc2-c2ccccc2)c2ccccc2-c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of [4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl] trifluoromethanesulfonate?
The InChIKey is HCMOUZNEWULUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3NO3S/c32-31(33,34)39(36,37)38-26-21-19-25(20-22-26)35(29-17-9-7-15-27(29)23-11-3-1-4-12-23)30-18-10-8-16-28(30)24-13-5-2-6-14-24/h1-22H.
What are the key properties of [4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl] trifluoromethanesulfonate?
[4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl] trifluoromethanesulfonate has a molecular weight of 545.58 g/mol, XLogP of 8.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 118006048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).