4-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-fluorocarbazol-9-yl]phenyl]dibenzothiophene 5-oxide

C51H31FN4OS — CID 123455364

IUPAC4-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-fluorocarbazol-9-yl]phenyl]dibenzothiophene 5-oxide
SMILESO=S1c2ccccc2-c2cccc(-c3ccc(-n4c5ccccc5c5cc(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)c(F)cc54)cc3)c21
InChIInChI=1S/C51H31FN4OS/c52-44-31-46-43(30-42(44)35-17-11-18-36(29-35)51-54-49(33-13-3-1-4-14-33)53-50(55-51)34-15-5-2-6-16-34)39-19-7-9-23-45(39)56(46)37-27-25-32(26-28-37)38-21-12-22-41-40-20-8-10-24-47(40)58(57)48(38)41/h1-31H
InChIKeyCOCAAVHICAAJER-UHFFFAOYSA-N
MW766.90 g/mol
LogP12.59
Rot. Bonds6

About 4-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-fluorocarbazol-9-yl]phenyl]dibenzothiophene 5-oxide

4-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-fluorocarbazol-9-yl]phenyl]dibenzothiophene 5-oxide (PubChem CID 123455364) has the molecular formula C51H31FN4OS and a molecular weight of 766.90 g/mol. Its IUPAC name is 4-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-fluorocarbazol-9-yl]phenyl]dibenzothiophene 5-oxide.

Molecular Properties

Compound Name4-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-fluorocarbazol-9-yl]phenyl]dibenzothiophene 5-oxide
PubChem CID123455364
Molecular FormulaC51H31FN4OS
Molecular Weight766.90 g/mol
Exact Mass766.22
IUPAC Name4-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-fluorocarbazol-9-yl]phenyl]dibenzothiophene 5-oxide
SMILESO=S1c2ccccc2-c2cccc(-c3ccc(-n4c5ccccc5c5cc(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)c(F)cc54)cc3)c21
InChIInChI=1S/C51H31FN4OS/c52-44-31-46-43(30-42(44)35-17-11-18-36(29-35)51-54-49(33-13-3-1-4-14-33)53-50(55-51)34-15-5-2-6-16-34)39-19-7-9-23-45(39)56(46)37-27-25-32(26-28-37)38-21-12-22-41-40-20-8-10-24-47(40)58(57)48(38)41/h1-31H
InChIKeyCOCAAVHICAAJER-UHFFFAOYSA-N
XLogP12.59
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.90
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-fluorocarbazol-9-yl]phenyl]dibenzothiophene 5-oxide?
The IUPAC name of 4-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-fluorocarbazol-9-yl]phenyl]dibenzothiophene 5-oxide (CID 123455364) is 4-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-fluorocarbazol-9-yl]phenyl]dibenzothiophene 5-oxide.
What is the SMILES notation for 4-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-fluorocarbazol-9-yl]phenyl]dibenzothiophene 5-oxide?
The canonical SMILES for 4-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-fluorocarbazol-9-yl]phenyl]dibenzothiophene 5-oxide is O=S1c2ccccc2-c2cccc(-c3ccc(-n4c5ccccc5c5cc(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)c(F)cc54)cc3)c21.
What is the InChIKey of 4-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-fluorocarbazol-9-yl]phenyl]dibenzothiophene 5-oxide?
The InChIKey is COCAAVHICAAJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31FN4OS/c52-44-31-46-43(30-42(44)35-17-11-18-36(29-35)51-54-49(33-13-3-1-4-14-33)53-50(55-51)34-15-5-2-6-16-34)39-19-7-9-23-45(39)56(46)37-27-25-32(26-28-37)38-21-12-22-41-40-20-8-10-24-47(40)58(57)48(38)41/h1-31H.
What are the key properties of 4-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-fluorocarbazol-9-yl]phenyl]dibenzothiophene 5-oxide?
4-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-fluorocarbazol-9-yl]phenyl]dibenzothiophene 5-oxide has a molecular weight of 766.90 g/mol, XLogP of 12.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-fluorocarbazol-9-yl]phenyl]dibenzothiophene 5-oxide is sourced from PubChem (CID 123455364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).