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

C39H24N4OS — CID 118528366

IUPAC10-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine
SMILESc1ccc(-c2nc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)nc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C39H24N4OS/c1-2-11-25(12-3-1)37-40-38(42-39(41-37)30-15-10-14-29-28-13-4-9-20-35(28)45-36(29)30)26-21-23-27(24-22-26)43-31-16-5-7-18-33(31)44-34-19-8-6-17-32(34)43/h1-24H
InChIKeyAKQIEGNKWNGTAP-UHFFFAOYSA-N
MW596.72 g/mol
LogP10.82
Rot. Bonds4

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

10-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine (PubChem CID 118528366) has the molecular formula C39H24N4OS and a molecular weight of 596.72 g/mol. Its IUPAC name is 10-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine.

Molecular Properties

Compound Name10-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine
PubChem CID118528366
Molecular FormulaC39H24N4OS
Molecular Weight596.72 g/mol
Exact Mass596.17
IUPAC Name10-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine
SMILESc1ccc(-c2nc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)nc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C39H24N4OS/c1-2-11-25(12-3-1)37-40-38(42-39(41-37)30-15-10-14-29-28-13-4-9-20-35(28)45-36(29)30)26-21-23-27(24-22-26)43-31-16-5-7-18-33(31)44-34-19-8-6-17-32(34)43/h1-24H
InChIKeyAKQIEGNKWNGTAP-UHFFFAOYSA-N
XLogP10.82
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.72
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Phenoxazine-2,4,6-triphenyl-1,3,5-triazine
CID 102311758
24-[4,6-Bis(trifluoromethyl)-1,3,5-triazin-2-yl]-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene
CID 163495892
29-[4,6-Bis(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene
CID 163764800
29-[4-Methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene
CID 158109398
24-[4-Methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-35-oxa-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene
CID 158109401
3-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylphenoxazine
CID 71007165
15-(4,6-Diphenyl-1,3,5-triazin-2-yl)-7-oxa-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene
CID 71023240
4-[3-(4,6-Diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-13-oxa-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8(20),9,11,14,16,18-octaene
CID 71023307
4-[2,9-Di(butan-2-yl)-12-(6-dibenzothiophen-2-yl-2-pyridinyl)indolo[3,2-c]carbazol-5-yl]-10-phenylphenoxazine
CID 117862968
4-[12-(6-Dibenzothiophen-2-yl-2-pyridinyl)-2,9-di(propan-2-yl)indolo[3,2-c]carbazol-5-yl]-10-phenylphenoxazine
CID 117862983
3-Dibenzothiophen-2-yl-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine
CID 118528302
10-[4-[4-Phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 118528341

Frequently Asked Questions

What is the IUPAC name of 10-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine?
The IUPAC name of 10-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine (CID 118528366) is 10-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine.
What is the SMILES notation for 10-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine?
The canonical SMILES for 10-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine is c1ccc(-c2nc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)nc(-c3cccc4c3sc3ccccc34)n2)cc1.
What is the InChIKey of 10-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine?
The InChIKey is AKQIEGNKWNGTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N4OS/c1-2-11-25(12-3-1)37-40-38(42-39(41-37)30-15-10-14-29-28-13-4-9-20-35(28)45-36(29)30)26-21-23-27(24-22-26)43-31-16-5-7-18-33(31)44-34-19-8-6-17-32(34)43/h1-24H.
What are the key properties of 10-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine?
10-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine has a molecular weight of 596.72 g/mol, XLogP of 10.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine is sourced from PubChem (CID 118528366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).