5-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline

C42H26N4S — CID 163908541

IUPAC5-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5c(-c6ccc(-c7cccc8ncccc78)cc6)cccc5c34)n2)cc1
InChIInChI=1S/C42H26N4S/c1-3-11-29(12-4-1)40-44-41(30-13-5-2-6-14-30)46-42(45-40)35-18-9-21-37-38(35)34-17-7-16-32(39(34)47-37)28-24-22-27(23-25-28)31-15-8-20-36-33(31)19-10-26-43-36/h1-26H
InChIKeyQQCFRQGCHKTHLD-UHFFFAOYSA-N
MW618.77 g/mol
LogP11.12
Rot. Bonds5

About 5-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline

5-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline (PubChem CID 163908541) has the molecular formula C42H26N4S and a molecular weight of 618.77 g/mol. Its IUPAC name is 5-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline.

Molecular Properties

Compound Name5-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline
PubChem CID163908541
Molecular FormulaC42H26N4S
Molecular Weight618.77 g/mol
Exact Mass618.19
IUPAC Name5-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5c(-c6ccc(-c7cccc8ncccc78)cc6)cccc5c34)n2)cc1
InChIInChI=1S/C42H26N4S/c1-3-11-29(12-4-1)40-44-41(30-13-5-2-6-14-30)46-42(45-40)35-18-9-21-37-38(35)34-17-7-16-32(39(34)47-37)28-24-22-27(23-25-28)31-15-8-20-36-33(31)19-10-26-43-36/h1-26H
InChIKeyQQCFRQGCHKTHLD-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-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]-1,3-benzothiazole;2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]phenyl]-1,3-benzothiazole
CID 159333443
2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline
CID 163580996
5-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]quinoline
CID 122416200
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenylquinazoline
CID 163677058
2-phenyl-4-[9-(4-phenyldibenzothiophen-1-yl)dibenzothiophen-4-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170200044
2-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 164808570
2,4-diphenyl-6-[6-(1-phenyldibenzothiophen-4-yl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 170199450
2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 155328889
2-[4-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 160642512
2-dibenzothiophen-4-yl-4-(2-dibenzothiophen-4-yl-3-pyridinyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 163566700
5-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 166009870
2-(9-dibenzothiophen-4-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 166953027

Frequently Asked Questions

What is the IUPAC name of 5-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline?
The IUPAC name of 5-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline (CID 163908541) is 5-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline.
What is the SMILES notation for 5-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline?
The canonical SMILES for 5-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5c(-c6ccc(-c7cccc8ncccc78)cc6)cccc5c34)n2)cc1.
What is the InChIKey of 5-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline?
The InChIKey is QQCFRQGCHKTHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4S/c1-3-11-29(12-4-1)40-44-41(30-13-5-2-6-14-30)46-42(45-40)35-18-9-21-37-38(35)34-17-7-16-32(39(34)47-37)28-24-22-27(23-25-28)31-15-8-20-36-33(31)19-10-26-43-36/h1-26H.
What are the key properties of 5-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline?
5-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline 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 5-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline is sourced from PubChem (CID 163908541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).