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

C57H39N3S — CID 137285252

IUPAC2-phenyl-4-(3-phenylphenyl)-6-[8-[4-[2-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,2-dihydro-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3ccccc3-c3ccc(-c4ccc5sc6cccc(C7=NC(c8cccc(-c9ccccc9)c8)=NC(c8ccccc8)N7)c6c5c4)cc3)cc2)cc1
InChIInChI=1S/C57H39N3S/c1-4-14-38(15-5-1)40-26-30-42(31-27-40)48-22-10-11-23-49(48)43-32-28-41(29-33-43)46-34-35-52-51(37-46)54-50(24-13-25-53(54)61-52)57-59-55(44-18-8-3-9-19-44)58-56(60-57)47-21-12-20-45(36-47)39-16-6-2-7-17-39/h1-37,55H,(H,58,59,60)
InChIKeyJFBFTXQKFXVCOQ-UHFFFAOYSA-N
MW798.03 g/mol
LogP14.88
Rot. Bonds8

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

2-phenyl-4-(3-phenylphenyl)-6-[8-[4-[2-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,2-dihydro-1,3,5-triazine (PubChem CID 137285252) has the molecular formula C57H39N3S and a molecular weight of 798.03 g/mol. Its IUPAC name is 2-phenyl-4-(3-phenylphenyl)-6-[8-[4-[2-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,2-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-phenyl-4-(3-phenylphenyl)-6-[8-[4-[2-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,2-dihydro-1,3,5-triazine
PubChem CID137285252
Molecular FormulaC57H39N3S
Molecular Weight798.03 g/mol
Exact Mass797.29
IUPAC Name2-phenyl-4-(3-phenylphenyl)-6-[8-[4-[2-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,2-dihydro-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3ccccc3-c3ccc(-c4ccc5sc6cccc(C7=NC(c8cccc(-c9ccccc9)c8)=NC(c8ccccc8)N7)c6c5c4)cc3)cc2)cc1
InChIInChI=1S/C57H39N3S/c1-4-14-38(15-5-1)40-26-30-42(31-27-40)48-22-10-11-23-49(48)43-32-28-41(29-33-43)46-34-35-52-51(37-46)54-50(24-13-25-53(54)61-52)57-59-55(44-18-8-3-9-19-44)58-56(60-57)47-21-12-20-45(36-47)39-16-6-2-7-17-39/h1-37,55H,(H,58,59,60)
InChIKeyJFBFTXQKFXVCOQ-UHFFFAOYSA-N
XLogP14.88
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.03
LogP ≤ 514.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-phenyl-2-(3-phenylphenyl)-4-(8-triphenylen-2-yldibenzothiophen-1-yl)-1,2-dihydro-1,3,5-triazine
CID 147640194
1-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-8-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridine
CID 155327328
4-dibenzothiophen-3-yl-2-phenyl-6-(3-triphenylen-2-ylphenyl)-1,2-dihydro-1,3,5-triazine
CID 167233632
9-[4-(6-dibenzothiophen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-8-phenyldibenzothiophen-2-yl]carbazole
CID 162780279
10-[4-(6-dibenzothiophen-4-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 155019035
6-(4-dibenzofuran-1-ylnaphthalen-1-yl)-4-dibenzothiophen-2-yl-2-phenyl-1,2-dihydro-1,3,5-triazine
CID 170364065
4-(8-dibenzothiophen-2-yldibenzofuran-2-yl)-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 167185632
6-(4-phenylnaphthalen-1-yl)-4-[2-phenyl-6-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine
CID 155327295
4-dibenzothiophen-2-yl-6-(3-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine
CID 167008414
2,4-diphenyl-6-[9-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine
CID 166961451
4-dibenzothiophen-2-yl-2-phenyl-6-[7-(7-phenyldibenzofuran-1-yl)naphthalen-2-yl]-1,2-dihydro-1,3,5-triazine
CID 167029864
(2R)-2,6-diphenyl-4-[3-[8-(8-phenyldibenzothiophen-4-yl)dibenzofuran-1-yl]phenyl]-1,2-dihydro-1,3,5-triazine
CID 166744213

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(3-phenylphenyl)-6-[8-[4-[2-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,2-dihydro-1,3,5-triazine?
The IUPAC name of 2-phenyl-4-(3-phenylphenyl)-6-[8-[4-[2-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,2-dihydro-1,3,5-triazine (CID 137285252) is 2-phenyl-4-(3-phenylphenyl)-6-[8-[4-[2-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,2-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-phenyl-4-(3-phenylphenyl)-6-[8-[4-[2-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,2-dihydro-1,3,5-triazine?
The canonical SMILES for 2-phenyl-4-(3-phenylphenyl)-6-[8-[4-[2-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,2-dihydro-1,3,5-triazine is c1ccc(-c2ccc(-c3ccccc3-c3ccc(-c4ccc5sc6cccc(C7=NC(c8cccc(-c9ccccc9)c8)=NC(c8ccccc8)N7)c6c5c4)cc3)cc2)cc1.
What is the InChIKey of 2-phenyl-4-(3-phenylphenyl)-6-[8-[4-[2-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,2-dihydro-1,3,5-triazine?
The InChIKey is JFBFTXQKFXVCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39N3S/c1-4-14-38(15-5-1)40-26-30-42(31-27-40)48-22-10-11-23-49(48)43-32-28-41(29-33-43)46-34-35-52-51(37-46)54-50(24-13-25-53(54)61-52)57-59-55(44-18-8-3-9-19-44)58-56(60-57)47-21-12-20-45(36-47)39-16-6-2-7-17-39/h1-37,55H,(H,58,59,60).
What are the key properties of 2-phenyl-4-(3-phenylphenyl)-6-[8-[4-[2-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,2-dihydro-1,3,5-triazine?
2-phenyl-4-(3-phenylphenyl)-6-[8-[4-[2-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,2-dihydro-1,3,5-triazine has a molecular weight of 798.03 g/mol, XLogP of 14.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(3-phenylphenyl)-6-[8-[4-[2-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,2-dihydro-1,3,5-triazine is sourced from PubChem (CID 137285252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).