4-[8-(4-sulfanylphenyl)-1,10-phenanthrolin-3-yl]benzenethiol

C24H16N2S2 — CID 136600374

IUPAC4-[8-(4-sulfanylphenyl)-1,10-phenanthrolin-3-yl]benzenethiol
SMILESSc1ccc(-c2cnc3c(ccc4cc(-c5ccc(S)cc5)cnc43)c2)cc1
InChIInChI=1S/C24H16N2S2/c27-21-7-3-15(4-8-21)19-11-17-1-2-18-12-20(16-5-9-22(28)10-6-16)14-26-24(18)23(17)25-13-19/h1-14,27-28H
InChIKeyPARCWYKFNCESIN-UHFFFAOYSA-N
MW396.54 g/mol
LogP6.69
Rot. Bonds2

About 4-[8-(4-sulfanylphenyl)-1,10-phenanthrolin-3-yl]benzenethiol

4-[8-(4-sulfanylphenyl)-1,10-phenanthrolin-3-yl]benzenethiol (PubChem CID 136600374) has the molecular formula C24H16N2S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 4-[8-(4-sulfanylphenyl)-1,10-phenanthrolin-3-yl]benzenethiol.

Molecular Properties

Compound Name4-[8-(4-sulfanylphenyl)-1,10-phenanthrolin-3-yl]benzenethiol
PubChem CID136600374
Molecular FormulaC24H16N2S2
Molecular Weight396.54 g/mol
Exact Mass396.08
IUPAC Name4-[8-(4-sulfanylphenyl)-1,10-phenanthrolin-3-yl]benzenethiol
SMILESSc1ccc(-c2cnc3c(ccc4cc(-c5ccc(S)cc5)cnc43)c2)cc1
InChIInChI=1S/C24H16N2S2/c27-21-7-3-15(4-8-21)19-11-17-1-2-18-12-20(16-5-9-22(28)10-6-16)14-26-24(18)23(17)25-13-19/h1-14,27-28H
InChIKeyPARCWYKFNCESIN-UHFFFAOYSA-N
XLogP6.69
TPSA25.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,8-bis(4-fluorophenyl)-1,10-phenanthroline;rhenium
CID 59104701
3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline
CID 118405011
CID 155765294
CID 155765294
3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline
CID 155765300
3-[9,9-diphenyl-7-(8-phenyl-1,10-phenanthrolin-3-yl)fluoren-2-yl]-8-phenyl-1,10-phenanthroline
CID 121460980
3-(4-methylphenyl)quinolin-8-ol
CID 134530659
3-(4-propoxyphenyl)-1,10-phenanthroline
CID 174763082
3-[4-(5-pyrazin-2-ylpyrazin-2-yl)phenyl]-1,10-phenanthroline
CID 146248863
3-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-3-yl)phenyl]-1λ3,3λ3,5λ3-triiodacyclohexa-1,3,5-trien-2-yl]phenyl]-1,10-phenanthroline
CID 163637292
3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline
CID 90050319
3,8-dimethyl-1,10-phenanthroline
CID 159392628
3,8-bis[2-(4-phenylphenyl)ethynyl]-1,10-phenanthroline
CID 102258587

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-sulfanylphenyl)-1,10-phenanthrolin-3-yl]benzenethiol?
The IUPAC name of 4-[8-(4-sulfanylphenyl)-1,10-phenanthrolin-3-yl]benzenethiol (CID 136600374) is 4-[8-(4-sulfanylphenyl)-1,10-phenanthrolin-3-yl]benzenethiol.
What is the SMILES notation for 4-[8-(4-sulfanylphenyl)-1,10-phenanthrolin-3-yl]benzenethiol?
The canonical SMILES for 4-[8-(4-sulfanylphenyl)-1,10-phenanthrolin-3-yl]benzenethiol is Sc1ccc(-c2cnc3c(ccc4cc(-c5ccc(S)cc5)cnc43)c2)cc1.
What is the InChIKey of 4-[8-(4-sulfanylphenyl)-1,10-phenanthrolin-3-yl]benzenethiol?
The InChIKey is PARCWYKFNCESIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2S2/c27-21-7-3-15(4-8-21)19-11-17-1-2-18-12-20(16-5-9-22(28)10-6-16)14-26-24(18)23(17)25-13-19/h1-14,27-28H.
What are the key properties of 4-[8-(4-sulfanylphenyl)-1,10-phenanthrolin-3-yl]benzenethiol?
4-[8-(4-sulfanylphenyl)-1,10-phenanthrolin-3-yl]benzenethiol has a molecular weight of 396.54 g/mol, XLogP of 6.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-sulfanylphenyl)-1,10-phenanthrolin-3-yl]benzenethiol is sourced from PubChem (CID 136600374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).