2-dibenzothiophen-1-yl-4-(9-phenyl-5a,9a-dihydrodibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine

C45H29N3OS — CID 142615286

IUPAC2-dibenzothiophen-1-yl-4-(9-phenyl-5a,9a-dihydrodibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILESC1=CC2Oc3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc6sc7ccccc7c56)n4)cc3C2C(c2ccccc2)=C1
InChIInChI=1S/C45H29N3OS/c1-3-11-28(12-4-1)29-21-23-31(24-22-29)43-46-44(48-45(47-43)35-17-10-20-40-42(35)34-15-7-8-19-39(34)50-40)32-25-26-37-36(27-32)41-33(16-9-18-38(41)49-37)30-13-5-2-6-14-30/h1-27,38,41H
InChIKeyKWKLYQATZJFZIW-UHFFFAOYSA-N
MW659.81 g/mol
LogP11.41
Rot. Bonds5

About 2-dibenzothiophen-1-yl-4-(9-phenyl-5a,9a-dihydrodibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine

2-dibenzothiophen-1-yl-4-(9-phenyl-5a,9a-dihydrodibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 142615286) has the molecular formula C45H29N3OS and a molecular weight of 659.81 g/mol. Its IUPAC name is 2-dibenzothiophen-1-yl-4-(9-phenyl-5a,9a-dihydrodibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-1-yl-4-(9-phenyl-5a,9a-dihydrodibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID142615286
Molecular FormulaC45H29N3OS
Molecular Weight659.81 g/mol
Exact Mass659.20
IUPAC Name2-dibenzothiophen-1-yl-4-(9-phenyl-5a,9a-dihydrodibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILESC1=CC2Oc3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc6sc7ccccc7c56)n4)cc3C2C(c2ccccc2)=C1
InChIInChI=1S/C45H29N3OS/c1-3-11-28(12-4-1)29-21-23-31(24-22-29)43-46-44(48-45(47-43)35-17-10-20-40-42(35)34-15-7-8-19-39(34)50-40)32-25-26-37-36(27-32)41-33(16-9-18-38(41)49-37)30-13-5-2-6-14-30/h1-27,38,41H
InChIKeyKWKLYQATZJFZIW-UHFFFAOYSA-N
XLogP11.41
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.81
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-dibenzothiophen-1-yl-4-phenyl-6-(8-phenyl-4a,9b-dihydrodibenzofuran-1-yl)-1,3,5-triazine
CID 170011216
2-dibenzothiophen-2-yl-4-(7-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 170011885
2-(7-dibenzothiophen-4-yl-4a,9b-dihydrodibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 167007927
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
2-dibenzothiophen-1-yl-4-(2-naphthalen-2-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 167007481
2-phenyl-4-(4-phenylphenyl)-6-[7-(4-phenylphenyl)-4a,9b-dihydrodibenzofuran-1-yl]-1,3,5-triazine
CID 167184052
2-dibenzothiophen-1-yl-4-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166743677
2-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942605
2-[2-(4a,9b-dihydrodibenzofuran-1-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 166741609
2-dibenzothiophen-1-yl-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 139305007
2-dibenzothiophen-3-yl-4-(2-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 170423969
2,4-diphenyl-6-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 155050162

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-1-yl-4-(9-phenyl-5a,9a-dihydrodibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-1-yl-4-(9-phenyl-5a,9a-dihydrodibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 142615286) is 2-dibenzothiophen-1-yl-4-(9-phenyl-5a,9a-dihydrodibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-1-yl-4-(9-phenyl-5a,9a-dihydrodibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-1-yl-4-(9-phenyl-5a,9a-dihydrodibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine is C1=CC2Oc3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc6sc7ccccc7c56)n4)cc3C2C(c2ccccc2)=C1.
What is the InChIKey of 2-dibenzothiophen-1-yl-4-(9-phenyl-5a,9a-dihydrodibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is KWKLYQATZJFZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3OS/c1-3-11-28(12-4-1)29-21-23-31(24-22-29)43-46-44(48-45(47-43)35-17-10-20-40-42(35)34-15-7-8-19-39(34)50-40)32-25-26-37-36(27-32)41-33(16-9-18-38(41)49-37)30-13-5-2-6-14-30/h1-27,38,41H.
What are the key properties of 2-dibenzothiophen-1-yl-4-(9-phenyl-5a,9a-dihydrodibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
2-dibenzothiophen-1-yl-4-(9-phenyl-5a,9a-dihydrodibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 659.81 g/mol, XLogP of 11.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-1-yl-4-(9-phenyl-5a,9a-dihydrodibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 142615286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).