2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]quinoline

C48H36N2OS — CID 158403134

IUPAC2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]quinoline
SMILESCc1cc(C)c(-c2cc(Oc3cccc(C4(c5ccccn5)c5ccccc5Sc5ccccc54)c3)cc(-c3ccc4ccccc4n3)c2)c(C)c1
InChIInChI=1S/C48H36N2OS/c1-31-25-32(2)47(33(3)26-31)36-27-35(43-23-22-34-13-4-7-18-42(34)50-43)28-39(29-36)51-38-15-12-14-37(30-38)48(46-21-10-11-24-49-46)40-16-5-8-19-44(40)52-45-20-9-6-17-41(45)48/h4-30H,1-3H3
InChIKeyZSMNYYVLMGHPOG-UHFFFAOYSA-N
MW688.90 g/mol
LogP12.53
Rot. Bonds6

About 2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]quinoline

2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]quinoline (PubChem CID 158403134) has the molecular formula C48H36N2OS and a molecular weight of 688.90 g/mol. Its IUPAC name is 2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]quinoline.

Molecular Properties

Compound Name2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]quinoline
PubChem CID158403134
Molecular FormulaC48H36N2OS
Molecular Weight688.90 g/mol
Exact Mass688.25
IUPAC Name2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]quinoline
SMILESCc1cc(C)c(-c2cc(Oc3cccc(C4(c5ccccn5)c5ccccc5Sc5ccccc54)c3)cc(-c3ccc4ccccc4n3)c2)c(C)c1
InChIInChI=1S/C48H36N2OS/c1-31-25-32(2)47(33(3)26-31)36-27-35(43-23-22-34-13-4-7-18-42(34)50-43)28-39(29-36)51-38-15-12-14-37(30-38)48(46-21-10-11-24-49-46)40-16-5-8-19-44(40)52-45-20-9-6-17-41(45)48/h4-30H,1-3H3
InChIKeyZSMNYYVLMGHPOG-UHFFFAOYSA-N
XLogP12.53
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.90
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]quinoline with MolForge

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Related Compounds

2-[9-[3-[3-pyridin-2-yl-5-(2,4,6-trimethylphenyl)phenoxy]phenyl]xanthen-9-yl]pyridine;1-[3-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]isoquinoline;3-[3-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]isoquinoline;2-[3-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]quinoline
CID 157104232
9-[3-[3-isoquinolin-3-yl-5-(2,4,6-trimethylphenyl)phenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine
CID 158345600
4-tert-butyl-2-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]pyridine
CID 159029308
2,7-ditert-butyl-10-(4-tert-butylphenyl)-9-[3-[3-(2,6-dimethylphenyl)-5-isoquinolin-1-ylphenoxy]phenyl]-9-pyridin-2-ylacridine;2,7-ditert-butyl-10-(4-tert-butylphenyl)-9-[3-[3-(2,6-dimethylphenyl)-5-isoquinolin-3-ylphenoxy]phenyl]-9-pyridin-2-ylacridine;2,7-ditert-butyl-10-(4-tert-butylphenyl)-9-[3-[3-(2,6-dimethylphenyl)-5-quinolin-2-ylphenoxy]phenyl]-9-pyridin-2-ylacridine;2,7-ditert-butyl-10-(4-tert-butylphenyl)-9-pyridin-2-yl-9-[3-[3-pyridin-2-yl-5-(2,4,6-trimethylphenyl)phenoxy]phenyl]acridine;2,7-ditert-butyl-10-(4-tert-butylphenyl)-9-pyridin-2-yl-9-[3-[3-quinolin-2-yl-5-(2,4,6-trimethylphenyl)phenoxy]phenyl]acridine
CID 158489250
N,N-dimethyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]pyridin-4-amine
CID 158983863
9-[3-[3-(2,6-dimethylphenyl)-5-isoquinolin-1-ylphenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine
CID 158597634
4-methyl-2-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]phenyl]pyridine
CID 158341283
4-tert-butyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)benzene-2-id-1-yl]oxy-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]pyridine;platinum(2+)
CID 162461884
2-[6-[3-(9-pyridin-2-ylfluoren-9-yl)phenyl]-4-(2,4,6-trimethylphenyl)-2-pyridinyl]phenol
CID 136997077
2-[3-[3-(10-phenyl-9-pyridin-2-ylacridin-9-yl)phenoxy]phenyl]-1,3-benzothiazole
CID 160845402
2-[9-[3-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+)
CID 162461805
(1R,7S)-4-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene
CID 160512173

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]quinoline?
The IUPAC name of 2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]quinoline (CID 158403134) is 2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]quinoline.
What is the SMILES notation for 2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]quinoline?
The canonical SMILES for 2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]quinoline is Cc1cc(C)c(-c2cc(Oc3cccc(C4(c5ccccn5)c5ccccc5Sc5ccccc54)c3)cc(-c3ccc4ccccc4n3)c2)c(C)c1.
What is the InChIKey of 2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]quinoline?
The InChIKey is ZSMNYYVLMGHPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2OS/c1-31-25-32(2)47(33(3)26-31)36-27-35(43-23-22-34-13-4-7-18-42(34)50-43)28-39(29-36)51-38-15-12-14-37(30-38)48(46-21-10-11-24-49-46)40-16-5-8-19-44(40)52-45-20-9-6-17-41(45)48/h4-30H,1-3H3.
What are the key properties of 2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]quinoline?
2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]quinoline has a molecular weight of 688.90 g/mol, XLogP of 12.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]quinoline is sourced from PubChem (CID 158403134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).