2-(8-dibenzothiophen-1-ylnaphthalen-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine

C49H31N3S — CID 166933840

IUPAC2-(8-dibenzothiophen-1-ylnaphthalen-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5cccc(-c6cccc7sc8ccccc8c67)c45)n3)c2)cc1
InChIInChI=1S/C49H31N3S/c1-3-14-32(15-4-1)35-20-9-22-37(30-35)47-50-48(38-23-10-21-36(31-38)33-16-5-2-6-17-33)52-49(51-47)42-27-12-19-34-18-11-25-39(45(34)42)40-26-13-29-44-46(40)41-24-7-8-28-43(41)53-44/h1-31H
InChIKeyNELHKBFVHRAHGM-UHFFFAOYSA-N
MW693.88 g/mol
LogP13.39
Rot. Bonds6

About 2-(8-dibenzothiophen-1-ylnaphthalen-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine

2-(8-dibenzothiophen-1-ylnaphthalen-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine (PubChem CID 166933840) has the molecular formula C49H31N3S and a molecular weight of 693.88 g/mol. Its IUPAC name is 2-(8-dibenzothiophen-1-ylnaphthalen-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(8-dibenzothiophen-1-ylnaphthalen-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
PubChem CID166933840
Molecular FormulaC49H31N3S
Molecular Weight693.88 g/mol
Exact Mass693.22
IUPAC Name2-(8-dibenzothiophen-1-ylnaphthalen-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5cccc(-c6cccc7sc8ccccc8c67)c45)n3)c2)cc1
InChIInChI=1S/C49H31N3S/c1-3-14-32(15-4-1)35-20-9-22-37(30-35)47-50-48(38-23-10-21-36(31-38)33-16-5-2-6-17-33)52-49(51-47)42-27-12-19-34-18-11-25-39(45(34)42)40-26-13-29-44-46(40)41-24-7-8-28-43(41)53-44/h1-31H
InChIKeyNELHKBFVHRAHGM-UHFFFAOYSA-N
XLogP13.39
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.88
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
2,4-di(dibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
CID 164984529
2-(3-dibenzothiophen-1-ylphenyl)-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942551
2-(9-dibenzothiophen-1-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155377527
2-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942605
2-[3,5-di(dibenzothiophen-1-yl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942701
2-dibenzothiophen-1-yl-4-dibenzothiophen-3-yl-6-[2-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139305041
2-[4-[4-(4-dibenzothiophen-1-ylnaphthalen-1-yl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942596
2-tert-butyl-4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 177113429
2,4-diphenyl-6-[8-[3-[3-(3-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199031
2,4-bis(3-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 139304118
2-dibenzothiophen-1-yl-4-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166743677

Frequently Asked Questions

What is the IUPAC name of 2-(8-dibenzothiophen-1-ylnaphthalen-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(8-dibenzothiophen-1-ylnaphthalen-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine (CID 166933840) is 2-(8-dibenzothiophen-1-ylnaphthalen-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(8-dibenzothiophen-1-ylnaphthalen-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(8-dibenzothiophen-1-ylnaphthalen-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5cccc(-c6cccc7sc8ccccc8c67)c45)n3)c2)cc1.
What is the InChIKey of 2-(8-dibenzothiophen-1-ylnaphthalen-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is NELHKBFVHRAHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3S/c1-3-14-32(15-4-1)35-20-9-22-37(30-35)47-50-48(38-23-10-21-36(31-38)33-16-5-2-6-17-33)52-49(51-47)42-27-12-19-34-18-11-25-39(45(34)42)40-26-13-29-44-46(40)41-24-7-8-28-43(41)53-44/h1-31H.
What are the key properties of 2-(8-dibenzothiophen-1-ylnaphthalen-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
2-(8-dibenzothiophen-1-ylnaphthalen-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 693.88 g/mol, XLogP of 13.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-dibenzothiophen-1-ylnaphthalen-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 166933840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).