3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylphenoxazine

C45H30N4O — CID 118472983

IUPAC3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylphenoxazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5ccc6c(c5)Oc5ccccc5N6c5ccccc5)cc4)c3)n2)cc1
InChIInChI=1S/C45H30N4O/c1-4-13-33(14-5-1)43-46-44(34-15-6-2-7-16-34)48-45(47-43)37-18-12-17-35(29-37)31-23-25-32(26-24-31)36-27-28-40-42(30-36)50-41-22-11-10-21-39(41)49(40)38-19-8-3-9-20-38/h1-30H
InChIKeyYGJAAFRUSPGRHP-UHFFFAOYSA-N
MW642.76 g/mol
LogP11.78
Rot. Bonds6

About 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylphenoxazine

3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylphenoxazine (PubChem CID 118472983) has the molecular formula C45H30N4O and a molecular weight of 642.76 g/mol. Its IUPAC name is 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylphenoxazine.

Molecular Properties

Compound Name3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylphenoxazine
PubChem CID118472983
Molecular FormulaC45H30N4O
Molecular Weight642.76 g/mol
Exact Mass642.24
IUPAC Name3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylphenoxazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5ccc6c(c5)Oc5ccccc5N6c5ccccc5)cc4)c3)n2)cc1
InChIInChI=1S/C45H30N4O/c1-4-13-33(14-5-1)43-46-44(34-15-6-2-7-16-34)48-45(47-43)37-18-12-17-35(29-37)31-23-25-32(26-24-31)36-27-28-40-42(30-36)50-41-22-11-10-21-39(41)49(40)38-19-8-3-9-20-38/h1-30H
InChIKeyYGJAAFRUSPGRHP-UHFFFAOYSA-N
XLogP11.78
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylphenoxazine?
The IUPAC name of 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylphenoxazine (CID 118472983) is 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylphenoxazine.
What is the SMILES notation for 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylphenoxazine?
The canonical SMILES for 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylphenoxazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5ccc6c(c5)Oc5ccccc5N6c5ccccc5)cc4)c3)n2)cc1.
What is the InChIKey of 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylphenoxazine?
The InChIKey is YGJAAFRUSPGRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4O/c1-4-13-33(14-5-1)43-46-44(34-15-6-2-7-16-34)48-45(47-43)37-18-12-17-35(29-37)31-23-25-32(26-24-31)36-27-28-40-42(30-36)50-41-22-11-10-21-39(41)49(40)38-19-8-3-9-20-38/h1-30H.
What are the key properties of 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylphenoxazine?
3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylphenoxazine has a molecular weight of 642.76 g/mol, XLogP of 11.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylphenoxazine is sourced from PubChem (CID 118472983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).