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

C40H25F3N4O3S — CID 90310257

IUPAC[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazol-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(cc1-c1ccccc1)c1ccccc1n2-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1)C(F)(F)F
InChIInChI=1S/C40H25F3N4O3S/c41-40(42,43)51(48,49)50-36-25-35-33(24-32(36)26-13-4-1-5-14-26)31-21-10-11-22-34(31)47(35)30-20-12-19-29(23-30)39-45-37(27-15-6-2-7-16-27)44-38(46-39)28-17-8-3-9-18-28/h1-25H
InChIKeyJKJYZFDYODIQTA-UHFFFAOYSA-N
MW698.73 g/mol
LogP9.87
Rot. Bonds7

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

[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazol-2-yl] trifluoromethanesulfonate (PubChem CID 90310257) has the molecular formula C40H25F3N4O3S and a molecular weight of 698.73 g/mol. Its IUPAC name is [9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazol-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazol-2-yl] trifluoromethanesulfonate
PubChem CID90310257
Molecular FormulaC40H25F3N4O3S
Molecular Weight698.73 g/mol
Exact Mass698.16
IUPAC Name[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazol-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(cc1-c1ccccc1)c1ccccc1n2-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1)C(F)(F)F
InChIInChI=1S/C40H25F3N4O3S/c41-40(42,43)51(48,49)50-36-25-35-33(24-32(36)26-13-4-1-5-14-26)31-21-10-11-22-34(31)47(35)30-20-12-19-29(23-30)39-45-37(27-15-6-2-7-16-27)44-38(46-39)28-17-8-3-9-18-28/h1-25H
InChIKeyJKJYZFDYODIQTA-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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Related Compounds

9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazol-2-ol
CID 90310258
11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 121385500
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-3-(9-phenylcarbazol-2-yl)carbazole
CID 58511274
2,7-di(carbazol-9-yl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 146179701
5-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 169014900
9-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 166889355
9-[3-[4-(3-carbazol-9-ylphenyl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 118901415
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 58511626
5-[3-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621945
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-[4-(2-phenylphenyl)phenyl]carbazole
CID 170539058
5-[4-[4-(3-carbazol-9-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 162362546
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-methyl-3-(2-methylphenyl)carbazole
CID 146535538

Frequently Asked Questions

What is the IUPAC name of [9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazol-2-yl] trifluoromethanesulfonate?
The IUPAC name of [9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazol-2-yl] trifluoromethanesulfonate (CID 90310257) is [9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazol-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazol-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazol-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc2c(cc1-c1ccccc1)c1ccccc1n2-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1)C(F)(F)F.
What is the InChIKey of [9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazol-2-yl] trifluoromethanesulfonate?
The InChIKey is JKJYZFDYODIQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25F3N4O3S/c41-40(42,43)51(48,49)50-36-25-35-33(24-32(36)26-13-4-1-5-14-26)31-21-10-11-22-34(31)47(35)30-20-12-19-29(23-30)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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazol-2-yl] trifluoromethanesulfonate?
[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazol-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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazol-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 90310257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).