[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate

C40H25F3N4O3S — CID 90336965

IUPAC[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(cc1-c1cccc(-c3ccccc3)c1)c1ccccc1n2-c1nc(-c2ccccc2)nc(-c2ccccc2)n1)C(F)(F)F
InChIInChI=1S/C40H25F3N4O3S/c41-40(42,43)51(48,49)50-36-25-35-33(24-32(36)30-20-12-19-29(23-30)26-13-4-1-5-14-26)31-21-10-11-22-34(31)47(35)39-45-37(27-15-6-2-7-16-27)44-38(46-39)28-17-8-3-9-18-28/h1-25H
InChIKeyWLUPJJGIOGOVDJ-UHFFFAOYSA-N
MW698.73 g/mol
LogP9.87
Rot. Bonds7

About [9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate

[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate (PubChem CID 90336965) has the molecular formula C40H25F3N4O3S and a molecular weight of 698.73 g/mol. Its IUPAC name is [9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate
PubChem CID90336965
Molecular FormulaC40H25F3N4O3S
Molecular Weight698.73 g/mol
Exact Mass698.16
IUPAC Name[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(cc1-c1cccc(-c3ccccc3)c1)c1ccccc1n2-c1nc(-c2ccccc2)nc(-c2ccccc2)n1)C(F)(F)F
InChIInChI=1S/C40H25F3N4O3S/c41-40(42,43)51(48,49)50-36-25-35-33(24-32(36)30-20-12-19-29(23-30)26-13-4-1-5-14-26)31-21-10-11-22-34(31)47(35)39-45-37(27-15-6-2-7-16-27)44-38(46-39)28-17-8-3-9-18-28/h1-25H
InChIKeyWLUPJJGIOGOVDJ-UHFFFAOYSA-N
XLogP9.87
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.73
LogP ≤ 59.87
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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Frequently Asked Questions

What is the IUPAC name of [9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate?
The IUPAC name of [9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate (CID 90336965) is [9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc2c(cc1-c1cccc(-c3ccccc3)c1)c1ccccc1n2-c1nc(-c2ccccc2)nc(-c2ccccc2)n1)C(F)(F)F.
What is the InChIKey of [9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate?
The InChIKey is WLUPJJGIOGOVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25F3N4O3S/c41-40(42,43)51(48,49)50-36-25-35-33(24-32(36)30-20-12-19-29(23-30)26-13-4-1-5-14-26)31-21-10-11-22-34(31)47(35)39-45-37(27-15-6-2-7-16-27)44-38(46-39)28-17-8-3-9-18-28/h1-25H.
What are the key properties of [9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate?
[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate has a molecular weight of 698.73 g/mol, XLogP of 9.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 90336965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).