3-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenylisoquinoline

C42H26N4S — CID 174301974

IUPAC3-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenylisoquinoline
SMILESc1ccc(-c2cccc(-c3nc(-c4cc5ccc(-c6ccccc6)cc5cn4)nc(-c4cccc5sc6ccccc6c45)n3)c2)cc1
InChIInChI=1S/C42H26N4S/c1-3-11-27(12-4-1)29-15-9-16-32(23-29)40-44-41(35-18-10-20-38-39(35)34-17-7-8-19-37(34)47-38)46-42(45-40)36-25-31-22-21-30(24-33(31)26-43-36)28-13-5-2-6-14-28/h1-26H
InChIKeyXCGKTEOFKWMMJR-UHFFFAOYSA-N
MW618.77 g/mol
LogP11.12
Rot. Bonds5

About 3-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenylisoquinoline

3-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenylisoquinoline (PubChem CID 174301974) has the molecular formula C42H26N4S and a molecular weight of 618.77 g/mol. Its IUPAC name is 3-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenylisoquinoline.

Molecular Properties

Compound Name3-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenylisoquinoline
PubChem CID174301974
Molecular FormulaC42H26N4S
Molecular Weight618.77 g/mol
Exact Mass618.19
IUPAC Name3-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenylisoquinoline
SMILESc1ccc(-c2cccc(-c3nc(-c4cc5ccc(-c6ccccc6)cc5cn4)nc(-c4cccc5sc6ccccc6c45)n3)c2)cc1
InChIInChI=1S/C42H26N4S/c1-3-11-27(12-4-1)29-15-9-16-32(23-29)40-44-41(35-18-10-20-38-39(35)34-17-7-8-19-37(34)47-38)46-42(45-40)36-25-31-22-21-30(24-33(31)26-43-36)28-13-5-2-6-14-28/h1-26H
InChIKeyXCGKTEOFKWMMJR-UHFFFAOYSA-N
XLogP11.12
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.77
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 177119775
[2-[4-dibenzothiophen-1-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane
CID 166569952
2-(8-dibenzothiophen-1-ylnaphthalen-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 166933840
2-dibenzothiophen-1-yl-4-(7-naphthalen-2-ylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 176588371
2,4-di(dibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
CID 164984529
2-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942605
2-dibenzothiophen-1-yl-4-dibenzothiophen-3-yl-6-[2-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139305041
2-[3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 169053871
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-(7-phenyldibenzothiophen-1-yl)-1,3,5-triazine
CID 154934432
2-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-6-(4-phenylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-1-ylphenyl)-4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 159324879
4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-naphthalen-2-yl-2-(3-phenylphenyl)pyrimidine
CID 171584997

Frequently Asked Questions

What is the IUPAC name of 3-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenylisoquinoline?
The IUPAC name of 3-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenylisoquinoline (CID 174301974) is 3-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenylisoquinoline.
What is the SMILES notation for 3-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenylisoquinoline?
The canonical SMILES for 3-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenylisoquinoline is c1ccc(-c2cccc(-c3nc(-c4cc5ccc(-c6ccccc6)cc5cn4)nc(-c4cccc5sc6ccccc6c45)n3)c2)cc1.
What is the InChIKey of 3-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenylisoquinoline?
The InChIKey is XCGKTEOFKWMMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4S/c1-3-11-27(12-4-1)29-15-9-16-32(23-29)40-44-41(35-18-10-20-38-39(35)34-17-7-8-19-37(34)47-38)46-42(45-40)36-25-31-22-21-30(24-33(31)26-43-36)28-13-5-2-6-14-28/h1-26H.
What are the key properties of 3-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenylisoquinoline?
3-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenylisoquinoline has a molecular weight of 618.77 g/mol, XLogP of 11.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenylisoquinoline is sourced from PubChem (CID 174301974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).