2-(3-dibenzothiophen-4-ylphenyl)-4-[4-(3-methylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine

C46H31N3S — CID 170201940

IUPAC2-(3-dibenzothiophen-4-ylphenyl)-4-[4-(3-methylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
SMILESCc1cccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)n3)cc2)c1
InChIInChI=1S/C46H31N3S/c1-30-10-7-13-36(28-30)33-22-26-35(27-23-33)45-47-44(34-24-20-32(21-25-34)31-11-3-2-4-12-31)48-46(49-45)38-15-8-14-37(29-38)39-17-9-18-41-40-16-5-6-19-42(40)50-43(39)41/h2-29H,1H3
InChIKeyASYAAAPOVVLKHM-UHFFFAOYSA-N
MW657.84 g/mol
LogP12.55
Rot. Bonds6

About 2-(3-dibenzothiophen-4-ylphenyl)-4-[4-(3-methylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine

2-(3-dibenzothiophen-4-ylphenyl)-4-[4-(3-methylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 170201940) has the molecular formula C46H31N3S and a molecular weight of 657.84 g/mol. Its IUPAC name is 2-(3-dibenzothiophen-4-ylphenyl)-4-[4-(3-methylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-dibenzothiophen-4-ylphenyl)-4-[4-(3-methylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID170201940
Molecular FormulaC46H31N3S
Molecular Weight657.84 g/mol
Exact Mass657.22
IUPAC Name2-(3-dibenzothiophen-4-ylphenyl)-4-[4-(3-methylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
SMILESCc1cccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)n3)cc2)c1
InChIInChI=1S/C46H31N3S/c1-30-10-7-13-36(28-30)33-22-26-35(27-23-33)45-47-44(34-24-20-32(21-25-34)31-11-3-2-4-12-31)48-46(49-45)38-15-8-14-37(29-38)39-17-9-18-41-40-16-5-6-19-42(40)50-43(39)41/h2-29H,1H3
InChIKeyASYAAAPOVVLKHM-UHFFFAOYSA-N
XLogP12.55
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.84
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-dibenzothiophen-4-ylphenyl)-4-(3-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850283
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425260
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine
CID 146557844
2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 122679618
2-chloro-4-(4-dibenzothiophen-4-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 156828340
2-dibenzothiophen-4-yl-4-phenyl-6-[3-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 147261190
2-dibenzothiophen-4-yl-4-[4-(3-phenylphenyl)naphthalen-1-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 155481333
2-(8-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952729
2-dibenzothiophen-4-yl-4-phenyl-6-[2-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 155763972
2-[3-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377191
2-phenyl-4-(3-phenylphenyl)-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650922

Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzothiophen-4-ylphenyl)-4-[4-(3-methylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(3-dibenzothiophen-4-ylphenyl)-4-[4-(3-methylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine (CID 170201940) is 2-(3-dibenzothiophen-4-ylphenyl)-4-[4-(3-methylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(3-dibenzothiophen-4-ylphenyl)-4-[4-(3-methylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(3-dibenzothiophen-4-ylphenyl)-4-[4-(3-methylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine is Cc1cccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)n3)cc2)c1.
What is the InChIKey of 2-(3-dibenzothiophen-4-ylphenyl)-4-[4-(3-methylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is ASYAAAPOVVLKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3S/c1-30-10-7-13-36(28-30)33-22-26-35(27-23-33)45-47-44(34-24-20-32(21-25-34)31-11-3-2-4-12-31)48-46(49-45)38-15-8-14-37(29-38)39-17-9-18-41-40-16-5-6-19-42(40)50-43(39)41/h2-29H,1H3.
What are the key properties of 2-(3-dibenzothiophen-4-ylphenyl)-4-[4-(3-methylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine?
2-(3-dibenzothiophen-4-ylphenyl)-4-[4-(3-methylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 657.84 g/mol, XLogP of 12.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dibenzothiophen-4-ylphenyl)-4-[4-(3-methylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 170201940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).