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

C45H29N3S — CID 164942654

IUPAC2-(3-dibenzothiophen-3-ylphenyl)-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccc6c(c5)sc5ccccc56)c4)nc(-c4ccccc4-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C45H29N3S/c1-3-13-30(14-4-1)32-17-11-19-35(27-32)43-46-44(48-45(47-43)40-23-8-7-21-37(40)31-15-5-2-6-16-31)36-20-12-18-33(28-36)34-25-26-39-38-22-9-10-24-41(38)49-42(39)29-34/h1-29H
InChIKeyLVFFGFKSWYDBFC-UHFFFAOYSA-N
MW643.82 g/mol
LogP12.24
Rot. Bonds6

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

2-(3-dibenzothiophen-3-ylphenyl)-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 164942654) has the molecular formula C45H29N3S and a molecular weight of 643.82 g/mol. Its IUPAC name is 2-(3-dibenzothiophen-3-ylphenyl)-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-dibenzothiophen-3-ylphenyl)-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
PubChem CID164942654
Molecular FormulaC45H29N3S
Molecular Weight643.82 g/mol
Exact Mass643.21
IUPAC Name2-(3-dibenzothiophen-3-ylphenyl)-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccc6c(c5)sc5ccccc56)c4)nc(-c4ccccc4-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C45H29N3S/c1-3-13-30(14-4-1)32-17-11-19-35(27-32)43-46-44(48-45(47-43)40-23-8-7-21-37(40)31-15-5-2-6-16-31)36-20-12-18-33(28-36)34-25-26-39-38-22-9-10-24-41(38)49-42(39)29-34/h1-29H
InChIKeyLVFFGFKSWYDBFC-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-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942425
2-dibenzothiophen-1-yl-4-dibenzothiophen-3-yl-6-[2-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139305041
2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 138613779
2-(4-dibenzothiophen-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850210
2-dibenzothiophen-3-yl-4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazine
CID 146669978
2-(3-dibenzothiophen-3-ylphenyl)-4-phenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199446
2-(2-dibenzothiophen-3-ylphenyl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146251324
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
4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171584456
2-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942605
2-[7-(2-dibenzothiophen-3-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170192093
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171585066

Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzothiophen-3-ylphenyl)-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(3-dibenzothiophen-3-ylphenyl)-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine (CID 164942654) is 2-(3-dibenzothiophen-3-ylphenyl)-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(3-dibenzothiophen-3-ylphenyl)-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(3-dibenzothiophen-3-ylphenyl)-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccc6c(c5)sc5ccccc56)c4)nc(-c4ccccc4-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 2-(3-dibenzothiophen-3-ylphenyl)-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is LVFFGFKSWYDBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3S/c1-3-13-30(14-4-1)32-17-11-19-35(27-32)43-46-44(48-45(47-43)40-23-8-7-21-37(40)31-15-5-2-6-16-31)36-20-12-18-33(28-36)34-25-26-39-38-22-9-10-24-41(38)49-42(39)29-34/h1-29H.
What are the key properties of 2-(3-dibenzothiophen-3-ylphenyl)-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine?
2-(3-dibenzothiophen-3-ylphenyl)-4-(2-phenylphenyl)-6-(3-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-(3-dibenzothiophen-3-ylphenyl)-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 164942654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).