12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(trifluoromethyl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole

C40H23F3N4O2 — CID 118441944

IUPAC12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(trifluoromethyl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole
SMILESFC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3ccc4c(c32)Oc2ccccc2O4)c1
InChIInChI=1S/C40H23F3N4O2/c41-40(42,43)27-21-26(39-45-37(24-11-3-1-4-12-24)44-38(46-39)25-13-5-2-6-14-25)22-28(23-27)47-31-16-8-7-15-29(31)30-19-20-34-36(35(30)47)49-33-18-10-9-17-32(33)48-34/h1-23H
InChIKeyASQZURTUSARNSR-UHFFFAOYSA-N
MW648.64 g/mol
LogP10.89
Rot. Bonds4

About 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(trifluoromethyl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole

12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(trifluoromethyl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole (PubChem CID 118441944) has the molecular formula C40H23F3N4O2 and a molecular weight of 648.64 g/mol. Its IUPAC name is 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(trifluoromethyl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole.

Molecular Properties

Compound Name12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(trifluoromethyl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole
PubChem CID118441944
Molecular FormulaC40H23F3N4O2
Molecular Weight648.64 g/mol
Exact Mass648.18
IUPAC Name12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(trifluoromethyl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole
SMILESFC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3ccc4c(c32)Oc2ccccc2O4)c1
InChIInChI=1S/C40H23F3N4O2/c41-40(42,43)27-21-26(39-45-37(24-11-3-1-4-12-24)44-38(46-39)25-13-5-2-6-14-25)22-28(23-27)47-31-16-8-7-15-29(31)30-19-20-34-36(35(30)47)49-33-18-10-9-17-32(33)48-34/h1-23H
InChIKeyASQZURTUSARNSR-UHFFFAOYSA-N
XLogP10.89
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.64
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(trifluoromethyl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole?
The IUPAC name of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(trifluoromethyl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole (CID 118441944) is 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(trifluoromethyl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole.
What is the SMILES notation for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(trifluoromethyl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole?
The canonical SMILES for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(trifluoromethyl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole is FC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3ccc4c(c32)Oc2ccccc2O4)c1.
What is the InChIKey of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(trifluoromethyl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole?
The InChIKey is ASQZURTUSARNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23F3N4O2/c41-40(42,43)27-21-26(39-45-37(24-11-3-1-4-12-24)44-38(46-39)25-13-5-2-6-14-25)22-28(23-27)47-31-16-8-7-15-29(31)30-19-20-34-36(35(30)47)49-33-18-10-9-17-32(33)48-34/h1-23H.
What are the key properties of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(trifluoromethyl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole?
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(trifluoromethyl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole has a molecular weight of 648.64 g/mol, XLogP of 10.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(trifluoromethyl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole is sourced from PubChem (CID 118441944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).