3-[6-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenol;2-dibenzothiophen-4-yl-6-(3-methylphenyl)pyridine

C46H31N3OS2 — CID 159749035

IUPAC3-[6-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenol;2-dibenzothiophen-4-yl-6-(3-methylphenyl)pyridine
SMILESCc1cccc(-c2cccc(-c3cccc4c3sc3ccccc34)n2)c1.Oc1cccc(-c2cccc(-c3nccc4c3sc3ccccc34)n2)c1
InChIInChI=1S/C24H17NS.C22H14N2OS/c1-16-7-4-8-17(15-16)21-12-6-13-22(25-21)20-11-5-10-19-18-9-2-3-14-23(18)26-24(19)20;25-15-6-3-5-14(13-15)18-8-4-9-19(24-18)21-22-17(11-12-23-21)16-7-1-2-10-20(16)26-22/h2-15H,1H3;1-13,25H
InChIKeyNDKLWSWCPWEPRU-UHFFFAOYSA-N
MW705.91 g/mol
LogP12.98
Rot. Bonds4

About 3-[6-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenol;2-dibenzothiophen-4-yl-6-(3-methylphenyl)pyridine

3-[6-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenol;2-dibenzothiophen-4-yl-6-(3-methylphenyl)pyridine (PubChem CID 159749035) has the molecular formula C46H31N3OS2 and a molecular weight of 705.91 g/mol. Its IUPAC name is 3-[6-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenol;2-dibenzothiophen-4-yl-6-(3-methylphenyl)pyridine.

Molecular Properties

Compound Name3-[6-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenol;2-dibenzothiophen-4-yl-6-(3-methylphenyl)pyridine
PubChem CID159749035
Molecular FormulaC46H31N3OS2
Molecular Weight705.91 g/mol
Exact Mass705.19
IUPAC Name3-[6-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenol;2-dibenzothiophen-4-yl-6-(3-methylphenyl)pyridine
SMILESCc1cccc(-c2cccc(-c3cccc4c3sc3ccccc34)n2)c1.Oc1cccc(-c2cccc(-c3nccc4c3sc3ccccc34)n2)c1
InChIInChI=1S/C24H17NS.C22H14N2OS/c1-16-7-4-8-17(15-16)21-12-6-13-22(25-21)20-11-5-10-19-18-9-2-3-14-23(18)26-24(19)20;25-15-6-3-5-14(13-15)18-8-4-9-19(24-18)21-22-17(11-12-23-21)16-7-1-2-10-20(16)26-22/h2-15H,1H3;1-13,25H
InChIKeyNDKLWSWCPWEPRU-UHFFFAOYSA-N
XLogP12.98
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.91
LogP ≤ 512.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 90050285
2-(3-dibenzothiophen-4-ylphenyl)-4-[4-(3-methylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170201940
1-[2-(2-phenylphenyl)phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 155101157
N-[4-(6-dibenzothiophen-4-yl-2-pyridinyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 121261358
4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine
CID 146557844
2-dibenzothiophen-4-yl-4-(4-phenylphenyl)pyrimidine
CID 155079114
3-(7-methyldibenzothiophen-4-yl)-[1]benzothiolo[2,3-c]pyridine
CID 162500388
6-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 146600343
4-(3-methylphenyl)dibenzothiophene;4-methyl-6-phenyldibenzothiophene;4-(3-methylphenyl)-6-phenyldibenzothiophene;4-(4-methylphenyl)-6-phenyldibenzothiophene;4-methyl-6-(4-phenylphenyl)dibenzothiophene;4-(3-methylphenyl)-6-(4-phenylphenyl)dibenzothiophene
CID 163715242
1-isoquinolin-3-yl-[1]benzothiolo[2,3-c]pyridine
CID 168745873
4-(3-methyl-5-phenylphenyl)dibenzothiophene
CID 129266975
2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline
CID 90049990

Frequently Asked Questions

What is the IUPAC name of 3-[6-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenol;2-dibenzothiophen-4-yl-6-(3-methylphenyl)pyridine?
The IUPAC name of 3-[6-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenol;2-dibenzothiophen-4-yl-6-(3-methylphenyl)pyridine (CID 159749035) is 3-[6-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenol;2-dibenzothiophen-4-yl-6-(3-methylphenyl)pyridine.
What is the SMILES notation for 3-[6-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenol;2-dibenzothiophen-4-yl-6-(3-methylphenyl)pyridine?
The canonical SMILES for 3-[6-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenol;2-dibenzothiophen-4-yl-6-(3-methylphenyl)pyridine is Cc1cccc(-c2cccc(-c3cccc4c3sc3ccccc34)n2)c1.Oc1cccc(-c2cccc(-c3nccc4c3sc3ccccc34)n2)c1.
What is the InChIKey of 3-[6-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenol;2-dibenzothiophen-4-yl-6-(3-methylphenyl)pyridine?
The InChIKey is NDKLWSWCPWEPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NS.C22H14N2OS/c1-16-7-4-8-17(15-16)21-12-6-13-22(25-21)20-11-5-10-19-18-9-2-3-14-23(18)26-24(19)20;25-15-6-3-5-14(13-15)18-8-4-9-19(24-18)21-22-17(11-12-23-21)16-7-1-2-10-20(16)26-22/h2-15H,1H3;1-13,25H.
What are the key properties of 3-[6-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenol;2-dibenzothiophen-4-yl-6-(3-methylphenyl)pyridine?
3-[6-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenol;2-dibenzothiophen-4-yl-6-(3-methylphenyl)pyridine has a molecular weight of 705.91 g/mol, XLogP of 12.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-pyridinyl]phenol;2-dibenzothiophen-4-yl-6-(3-methylphenyl)pyridine is sourced from PubChem (CID 159749035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).