2-[3-(6,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine

C57H37N3S — CID 164838378

IUPAC2-[3-(6,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5cccc6c5sc5c(-c7ccccc7)cc(-c7ccccc7)cc56)c4)n3)cc2)cc1
InChIInChI=1S/C57H37N3S/c1-5-15-38(16-6-1)41-27-31-44(32-28-41)55-58-56(45-33-29-42(30-34-45)39-17-7-2-8-18-39)60-57(59-55)47-24-13-23-46(35-47)49-25-14-26-50-52-37-48(40-19-9-3-10-20-40)36-51(54(52)61-53(49)50)43-21-11-4-12-22-43/h1-37H
InChIKeyRNMXRGPDRBKQIH-UHFFFAOYSA-N
MW796.01 g/mol
LogP15.58
Rot. Bonds8

About 2-[3-(6,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine

2-[3-(6,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (PubChem CID 164838378) has the molecular formula C57H37N3S and a molecular weight of 796.01 g/mol. Its IUPAC name is 2-[3-(6,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(6,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
PubChem CID164838378
Molecular FormulaC57H37N3S
Molecular Weight796.01 g/mol
Exact Mass795.27
IUPAC Name2-[3-(6,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5cccc6c5sc5c(-c7ccccc7)cc(-c7ccccc7)cc56)c4)n3)cc2)cc1
InChIInChI=1S/C57H37N3S/c1-5-15-38(16-6-1)41-27-31-44(32-28-41)55-58-56(45-33-29-42(30-34-45)39-17-7-2-8-18-39)60-57(59-55)47-24-13-23-46(35-47)49-25-14-26-50-52-37-48(40-19-9-3-10-20-40)36-51(54(52)61-53(49)50)43-21-11-4-12-22-43/h1-37H
InChIKeyRNMXRGPDRBKQIH-UHFFFAOYSA-N
XLogP15.58
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.01
LogP ≤ 515.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2,6-diphenyldibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 156574562
2-phenyl-4-(3-phenylphenyl)-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650922
2,4-diphenyl-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 118650954
2-[2,6-bis(4-phenylphenyl)dibenzothiophen-4-yl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 156574620
2,4-diphenyl-6-[3-phenyl-5-[6-(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650920
2,4-bis(4-phenylphenyl)-6-(2,6,8-triphenyldibenzothiophen-4-yl)-1,3,5-triazine
CID 164838407
2-dibenzothiophen-3-yl-4-(2,6-diphenyldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazine
CID 156574591
2-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164884877
2-phenyl-4-[6-(4-phenyldibenzothiophen-2-yl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170200101
2,4-diphenyl-6-[3-[3-[6-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-yl]phenyl]phenyl]-1,3,5-triazine
CID 134430186
2-[4-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164838372
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425260

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[3-(6,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (CID 164838378) is 2-[3-(6,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[3-(6,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[3-(6,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5cccc6c5sc5c(-c7ccccc7)cc(-c7ccccc7)cc56)c4)n3)cc2)cc1.
What is the InChIKey of 2-[3-(6,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is RNMXRGPDRBKQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N3S/c1-5-15-38(16-6-1)41-27-31-44(32-28-41)55-58-56(45-33-29-42(30-34-45)39-17-7-2-8-18-39)60-57(59-55)47-24-13-23-46(35-47)49-25-14-26-50-52-37-48(40-19-9-3-10-20-40)36-51(54(52)61-53(49)50)43-21-11-4-12-22-43/h1-37H.
What are the key properties of 2-[3-(6,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
2-[3-(6,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 796.01 g/mol, XLogP of 15.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 164838378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).