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

C42H26N4S — CID 163580996

IUPAC2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5c(-c6ccc(-c7ccc8ccccc8n7)cc6)cccc5c34)n2)cc1
InChIInChI=1S/C42H26N4S/c1-3-12-30(13-4-1)40-44-41(31-14-5-2-6-15-31)46-42(45-40)34-18-10-20-37-38(34)33-17-9-16-32(39(33)47-37)27-21-23-29(24-22-27)36-26-25-28-11-7-8-19-35(28)43-36/h1-26H
InChIKeyGHNICZNOJBKJMM-UHFFFAOYSA-N
MW618.77 g/mol
LogP11.12
Rot. Bonds5

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

2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline (PubChem CID 163580996) has the molecular formula C42H26N4S and a molecular weight of 618.77 g/mol. Its IUPAC name is 2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline.

Molecular Properties

Compound Name2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline
PubChem CID163580996
Molecular FormulaC42H26N4S
Molecular Weight618.77 g/mol
Exact Mass618.19
IUPAC Name2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5c(-c6ccc(-c7ccc8ccccc8n7)cc6)cccc5c34)n2)cc1
InChIInChI=1S/C42H26N4S/c1-3-12-30(13-4-1)40-44-41(31-14-5-2-6-15-31)46-42(45-40)34-18-10-20-37-38(34)33-17-9-16-32(39(33)47-37)27-21-23-29(24-22-27)36-26-25-28-11-7-8-19-35(28)43-36/h1-26H
InChIKeyGHNICZNOJBKJMM-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-[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-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 164808570
5-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline
CID 163908541
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-quinolin-2-yl-[1]benzothiolo[3,2-b]pyridine
CID 168747123
2-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-6-[6-(3-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 164808507
2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine
CID 155328556
2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 155328757
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenylquinazoline
CID 163677058
2-[6-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 155328999
2-[4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenylpyrimidin-2-yl]quinoline
CID 168797150

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline?
The IUPAC name of 2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline (CID 163580996) is 2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline.
What is the SMILES notation for 2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline?
The canonical SMILES for 2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5c(-c6ccc(-c7ccc8ccccc8n7)cc6)cccc5c34)n2)cc1.
What is the InChIKey of 2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline?
The InChIKey is GHNICZNOJBKJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4S/c1-3-12-30(13-4-1)40-44-41(31-14-5-2-6-15-31)46-42(45-40)34-18-10-20-37-38(34)33-17-9-16-32(39(33)47-37)27-21-23-29(24-22-27)36-26-25-28-11-7-8-19-35(28)43-36/h1-26H.
What are the key properties of 2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline?
2-[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 2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline is sourced from PubChem (CID 163580996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).