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

C45H27N3S2 — CID 139304432

IUPAC2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5sc6ccccc6c45)cc3)nc(-c3ccc(-c4cccc5sc6ccccc6c45)cc3)n2)cc1
InChIInChI=1S/C45H27N3S2/c1-2-10-30(11-3-1)43-46-44(31-24-20-28(21-25-31)33-14-8-18-39-41(33)35-12-4-6-16-37(35)49-39)48-45(47-43)32-26-22-29(23-27-32)34-15-9-19-40-42(34)36-13-5-7-17-38(36)50-40/h1-27H
InChIKeyIICMIUTUXIQJRV-UHFFFAOYSA-N
MW673.87 g/mol
LogP12.94
Rot. Bonds5

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

2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine (PubChem CID 139304432) has the molecular formula C45H27N3S2 and a molecular weight of 673.87 g/mol. Its IUPAC name is 2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
PubChem CID139304432
Molecular FormulaC45H27N3S2
Molecular Weight673.87 g/mol
Exact Mass673.16
IUPAC Name2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5sc6ccccc6c45)cc3)nc(-c3ccc(-c4cccc5sc6ccccc6c45)cc3)n2)cc1
InChIInChI=1S/C45H27N3S2/c1-2-10-30(11-3-1)43-46-44(31-24-20-28(21-25-31)33-14-8-18-39-41(33)35-12-4-6-16-37(35)49-39)48-45(47-43)32-26-22-29(23-27-32)34-15-9-19-40-42(34)36-13-5-7-17-38(36)50-40/h1-27H
InChIKeyIICMIUTUXIQJRV-UHFFFAOYSA-N
XLogP12.94
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.87
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[9-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170193405
2-(3-dibenzothiophen-1-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 169291118
2-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942605
2-[4-[4-(4-dibenzothiophen-1-ylnaphthalen-1-yl)naphthalen-1-yl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 164942599
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
2,4-bis(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 164797737
2,4-diphenyl-6-[9-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 170199264
2,4-diphenyl-6-[9-[1-(4-phenylphenyl)dibenzothiophen-3-yl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 170210147
2-dibenzothiophen-1-yl-4-phenyl-6-[4-(8-triphenylen-2-yldibenzothiophen-1-yl)phenyl]-1,3,5-triazine
CID 134199441
2,4-bis(3-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 139304118
2-naphtho[2,1-b][1]benzothiol-4-yl-4,6-diphenyl-1,3,5-triazine
CID 155474127
1-phenyldibenzothiophene;hydrobromide
CID 174679709

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine (CID 139304432) is 2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4cccc5sc6ccccc6c45)cc3)nc(-c3ccc(-c4cccc5sc6ccccc6c45)cc3)n2)cc1.
What is the InChIKey of 2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine?
The InChIKey is IICMIUTUXIQJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S2/c1-2-10-30(11-3-1)43-46-44(31-24-20-28(21-25-31)33-14-8-18-39-41(33)35-12-4-6-16-37(35)49-39)48-45(47-43)32-26-22-29(23-27-32)34-15-9-19-40-42(34)36-13-5-7-17-38(36)50-40/h1-27H.
What are the key properties of 2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine?
2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine has a molecular weight of 673.87 g/mol, XLogP of 12.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 139304432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).