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

C37H22ClN3S — CID 168845129

IUPAC2-chloro-4-dibenzothiophen-1-yl-6-[3-(8-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
SMILESClc1nc(-c2cccc(-c3ccc4cccc(-c5ccccc5)c4c3)c2)nc(-c2cccc3sc4ccccc4c23)n1
InChIInChI=1S/C37H22ClN3S/c38-37-40-35(39-36(41-37)30-16-8-18-33-34(30)29-14-4-5-17-32(29)42-33)27-13-6-12-25(21-27)26-20-19-24-11-7-15-28(31(24)22-26)23-9-2-1-3-10-23/h1-22H
InChIKeyNJDOEXOMPUMEQY-UHFFFAOYSA-N
MW576.12 g/mol
LogP10.71
Rot. Bonds4

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

2-chloro-4-dibenzothiophen-1-yl-6-[3-(8-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine (PubChem CID 168845129) has the molecular formula C37H22ClN3S and a molecular weight of 576.12 g/mol. Its IUPAC name is 2-chloro-4-dibenzothiophen-1-yl-6-[3-(8-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-dibenzothiophen-1-yl-6-[3-(8-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
PubChem CID168845129
Molecular FormulaC37H22ClN3S
Molecular Weight576.12 g/mol
Exact Mass575.12
IUPAC Name2-chloro-4-dibenzothiophen-1-yl-6-[3-(8-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
SMILESClc1nc(-c2cccc(-c3ccc4cccc(-c5ccccc5)c4c3)c2)nc(-c2cccc3sc4ccccc4c23)n1
InChIInChI=1S/C37H22ClN3S/c38-37-40-35(39-36(41-37)30-16-8-18-33-34(30)29-14-4-5-17-32(29)42-33)27-13-6-12-25(21-27)26-20-19-24-11-7-15-28(31(24)22-26)23-9-2-1-3-10-23/h1-22H
InChIKeyNJDOEXOMPUMEQY-UHFFFAOYSA-N
XLogP10.71
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.12
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 177119775
2-chloro-4-(5-phenylnaphthalen-1-yl)-6-[8-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 177278821
2-dibenzothiophen-1-yl-4-(7-naphthalen-2-ylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 176588371
2-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942605
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
2-[4-[4-(4-dibenzothiophen-1-ylnaphthalen-1-yl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942596
2-chloro-4-(8-naphthalen-1-yldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine;2-chloro-4-(7-phenanthren-9-yldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine;2-chloro-4-(9-phenyldibenzothiophen-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4-phenyl-6-(6-phenyldibenzothiophen-1-yl)-1,3,5-triazine
CID 158906470
2-[4-[4-(4-dibenzothiophen-1-ylphenyl)naphthalen-1-yl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine;2-[4-[4-(4-dibenzothiophen-1-ylphenyl)naphthalen-1-yl]phenyl]-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;2-[4-[4-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-yl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine;2-[4-[4-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-yl]phenyl]-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 167580136
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
2-(8-dibenzothiophen-1-ylnaphthalen-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 166933840
2-(3-dibenzothiophen-1-ylphenyl)-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942551
2-(3-dibenzothiophen-1-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 169291118

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-dibenzothiophen-1-yl-6-[3-(8-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-chloro-4-dibenzothiophen-1-yl-6-[3-(8-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine (CID 168845129) is 2-chloro-4-dibenzothiophen-1-yl-6-[3-(8-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-dibenzothiophen-1-yl-6-[3-(8-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-dibenzothiophen-1-yl-6-[3-(8-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine is Clc1nc(-c2cccc(-c3ccc4cccc(-c5ccccc5)c4c3)c2)nc(-c2cccc3sc4ccccc4c23)n1.
What is the InChIKey of 2-chloro-4-dibenzothiophen-1-yl-6-[3-(8-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine?
The InChIKey is NJDOEXOMPUMEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22ClN3S/c38-37-40-35(39-36(41-37)30-16-8-18-33-34(30)29-14-4-5-17-32(29)42-33)27-13-6-12-25(21-27)26-20-19-24-11-7-15-28(31(24)22-26)23-9-2-1-3-10-23/h1-22H.
What are the key properties of 2-chloro-4-dibenzothiophen-1-yl-6-[3-(8-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine?
2-chloro-4-dibenzothiophen-1-yl-6-[3-(8-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 576.12 g/mol, XLogP of 10.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-dibenzothiophen-1-yl-6-[3-(8-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 168845129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).