2-dibenzothiophen-3-yl-4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine

C45H29N3S — CID 138659637

IUPAC2-dibenzothiophen-3-yl-4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4ccc5c(c4)sc4ccccc45)n3)cc2)cc1
InChIInChI=1S/C45H29N3S/c1-4-12-30(13-5-1)33-20-22-34(23-21-33)43-46-44(35-24-25-40-39-18-10-11-19-41(39)49-42(40)29-35)48-45(47-43)38-27-36(31-14-6-2-7-15-31)26-37(28-38)32-16-8-3-9-17-32/h1-29H
InChIKeyKHORVVHWYADJFJ-UHFFFAOYSA-N
MW643.82 g/mol
LogP12.24
Rot. Bonds6

About 2-dibenzothiophen-3-yl-4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine

2-dibenzothiophen-3-yl-4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 138659637) has the molecular formula C45H29N3S and a molecular weight of 643.82 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-3-yl-4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID138659637
Molecular FormulaC45H29N3S
Molecular Weight643.82 g/mol
Exact Mass643.21
IUPAC Name2-dibenzothiophen-3-yl-4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4ccc5c(c4)sc4ccccc45)n3)cc2)cc1
InChIInChI=1S/C45H29N3S/c1-4-12-30(13-5-1)33-20-22-34(23-21-33)43-46-44(35-24-25-40-39-18-10-11-19-41(39)49-42(40)29-35)48-45(47-43)38-27-36(31-14-6-2-7-15-31)26-37(28-38)32-16-8-3-9-17-32/h1-29H
InChIKeyKHORVVHWYADJFJ-UHFFFAOYSA-N
XLogP12.24
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.82
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-dibenzothiophen-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850210
2-dibenzothiophen-3-yl-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 138654698
2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 138613779
2-[7-(3,5-diphenylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 166952939
2-dibenzothiophen-3-yl-4-(3-naphthalen-2-yl-5-phenylphenyl)-6-phenyl-1,3,5-triazine
CID 162504462
2-dibenzothiophen-2-yl-4-phenyl-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 171597129
2-dibenzothiophen-3-yl-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 156673310
2-(7-dibenzothiophen-2-yldibenzothiophen-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 155377206
2-dibenzothiophen-2-yl-4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050112
2,4-diphenyl-6-[7-[3-(3-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 154624639
2,4-diphenyl-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 154624619
2,4-diphenyl-6-[7-[4-(4-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 169059274

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-3-yl-4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-3-yl-4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 138659637) is 2-dibenzothiophen-3-yl-4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-3-yl-4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-3-yl-4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4ccc5c(c4)sc4ccccc45)n3)cc2)cc1.
What is the InChIKey of 2-dibenzothiophen-3-yl-4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is KHORVVHWYADJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3S/c1-4-12-30(13-5-1)33-20-22-34(23-21-33)43-46-44(35-24-25-40-39-18-10-11-19-41(39)49-42(40)29-35)48-45(47-43)38-27-36(31-14-6-2-7-15-31)26-37(28-38)32-16-8-3-9-17-32/h1-29H.
What are the key properties of 2-dibenzothiophen-3-yl-4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
2-dibenzothiophen-3-yl-4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 643.82 g/mol, XLogP of 12.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-3-yl-4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 138659637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).