fluoro-tris(5-methyl-2-pyridin-2-ylphenyl)-λ4-sulfane

C36H30FN3S — CID 144612442

IUPACfluoro-tris(5-methyl-2-pyridin-2-ylphenyl)-λ4-sulfane
SMILESCc1ccc(-c2ccccn2)c(S(F)(c2cc(C)ccc2-c2ccccn2)c2cc(C)ccc2-c2ccccn2)c1
InChIInChI=1S/C36H30FN3S/c1-25-13-16-28(31-10-4-7-19-38-31)34(22-25)41(37,35-23-26(2)14-17-29(35)32-11-5-8-20-39-32)36-24-27(3)15-18-30(36)33-12-6-9-21-40-33/h4-24H,1-3H3
InChIKeyOUSMSEWCADEGBH-UHFFFAOYSA-N
MW555.72 g/mol
LogP9.96
Rot. Bonds6

About fluoro-tris(5-methyl-2-pyridin-2-ylphenyl)-λ4-sulfane

fluoro-tris(5-methyl-2-pyridin-2-ylphenyl)-λ4-sulfane (PubChem CID 144612442) has the molecular formula C36H30FN3S and a molecular weight of 555.72 g/mol. Its IUPAC name is fluoro-tris(5-methyl-2-pyridin-2-ylphenyl)-λ4-sulfane.

Molecular Properties

Compound Namefluoro-tris(5-methyl-2-pyridin-2-ylphenyl)-λ4-sulfane
PubChem CID144612442
Molecular FormulaC36H30FN3S
Molecular Weight555.72 g/mol
Exact Mass555.21
IUPAC Namefluoro-tris(5-methyl-2-pyridin-2-ylphenyl)-λ4-sulfane
SMILESCc1ccc(-c2ccccn2)c(S(F)(c2cc(C)ccc2-c2ccccn2)c2cc(C)ccc2-c2ccccn2)c1
InChIInChI=1S/C36H30FN3S/c1-25-13-16-28(31-10-4-7-19-38-31)34(22-25)41(37,35-23-26(2)14-17-29(35)32-11-5-8-20-39-32)36-24-27(3)15-18-30(36)33-12-6-9-21-40-33/h4-24H,1-3H3
InChIKeyOUSMSEWCADEGBH-UHFFFAOYSA-N
XLogP9.96
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-4-(3-pyridin-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 49781449
Tris(2-phenylpyridine)iridium
CID 45358635
4-(1-Adamantylthio)-2-phenylpyridine
CID 15133267
Tris(2-phenylpyridine)iridium(III)
CID 21881187
Tris[2-(p-tolyl)pyridinium-1-yl] iridium(III)
CID 22283734
fac-Tris[2-(benzo[b]thiophen-2-yl)pyridinato-C3,N]iridium(III)
CID 71306700
5-(1-Adamantylthio)-2-phenylpyridine
CID 15133266
2-(2-(Phenylthio)phenyl)pyridine
CID 24863894
9,9-Bis(4-pyridinylmethyl)thioxanthene
CID 14941569
2-[2-Methylsulfanyl-4-(trifluoromethyl)phenyl]pyridine
CID 46187911
2-(2-Tert-butylsulfanylphenyl)pyridine
CID 9856234
4-Methylsulfanyl-2-phenyl-6-pyridin-2-ylpyridine
CID 12672439

Frequently Asked Questions

What is the IUPAC name of fluoro-tris(5-methyl-2-pyridin-2-ylphenyl)-λ4-sulfane?
The IUPAC name of fluoro-tris(5-methyl-2-pyridin-2-ylphenyl)-λ4-sulfane (CID 144612442) is fluoro-tris(5-methyl-2-pyridin-2-ylphenyl)-λ4-sulfane.
What is the SMILES notation for fluoro-tris(5-methyl-2-pyridin-2-ylphenyl)-λ4-sulfane?
The canonical SMILES for fluoro-tris(5-methyl-2-pyridin-2-ylphenyl)-λ4-sulfane is Cc1ccc(-c2ccccn2)c(S(F)(c2cc(C)ccc2-c2ccccn2)c2cc(C)ccc2-c2ccccn2)c1.
What is the InChIKey of fluoro-tris(5-methyl-2-pyridin-2-ylphenyl)-λ4-sulfane?
The InChIKey is OUSMSEWCADEGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30FN3S/c1-25-13-16-28(31-10-4-7-19-38-31)34(22-25)41(37,35-23-26(2)14-17-29(35)32-11-5-8-20-39-32)36-24-27(3)15-18-30(36)33-12-6-9-21-40-33/h4-24H,1-3H3.
What are the key properties of fluoro-tris(5-methyl-2-pyridin-2-ylphenyl)-λ4-sulfane?
fluoro-tris(5-methyl-2-pyridin-2-ylphenyl)-λ4-sulfane has a molecular weight of 555.72 g/mol, XLogP of 9.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro-tris(5-methyl-2-pyridin-2-ylphenyl)-λ4-sulfane is sourced from PubChem (CID 144612442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).