fluoro-tris(2-isoquinolin-1-ylphenyl)-λ4-sulfane

C45H30FN3S — CID 144731000

IUPACfluoro-tris(2-isoquinolin-1-ylphenyl)-λ4-sulfane
SMILESFS(c1ccccc1-c1nccc2ccccc12)(c1ccccc1-c1nccc2ccccc12)c1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C45H30FN3S/c46-50(40-22-10-7-19-37(40)43-34-16-4-1-13-31(34)25-28-47-43,41-23-11-8-20-38(41)44-35-17-5-2-14-32(35)26-29-48-44)42-24-12-9-21-39(42)45-36-18-6-3-15-33(36)27-30-49-45/h1-30H
InChIKeyFTXFYARAEWXSGT-UHFFFAOYSA-N
MW663.82 g/mol
LogP12.50
Rot. Bonds6

About fluoro-tris(2-isoquinolin-1-ylphenyl)-λ4-sulfane

fluoro-tris(2-isoquinolin-1-ylphenyl)-λ4-sulfane (PubChem CID 144731000) has the molecular formula C45H30FN3S and a molecular weight of 663.82 g/mol. Its IUPAC name is fluoro-tris(2-isoquinolin-1-ylphenyl)-λ4-sulfane.

Molecular Properties

Compound Namefluoro-tris(2-isoquinolin-1-ylphenyl)-λ4-sulfane
PubChem CID144731000
Molecular FormulaC45H30FN3S
Molecular Weight663.82 g/mol
Exact Mass663.21
IUPAC Namefluoro-tris(2-isoquinolin-1-ylphenyl)-λ4-sulfane
SMILESFS(c1ccccc1-c1nccc2ccccc12)(c1ccccc1-c1nccc2ccccc12)c1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C45H30FN3S/c46-50(40-22-10-7-19-37(40)43-34-16-4-1-13-31(34)25-28-47-43,41-23-11-8-20-38(41)44-35-17-5-2-14-32(35)26-29-48-44)42-24-12-9-21-39(42)45-36-18-6-3-15-33(36)27-30-49-45/h1-30H
InChIKeyFTXFYARAEWXSGT-UHFFFAOYSA-N
XLogP12.50
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.82
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-((6-Phenylpyridin-3-yl)methyl)isoquinoline
CID 57330011
Isoquinolylthioisoquinoline
CID 26435374
3,3'-(Propane-1,3-diyl)diisoquinoline
CID 11141061
8-[[6-(Quinolin-8-ylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]quinoline
CID 12413753
1,10-Di(4-quinolylsulfanyl)decane
CID 10837686
fac-Tris[2-(benzo[b]thiophen-2-yl)pyridinato-C3,N]iridium(III)
CID 71306700
Tris(2-(4-n-hexylphenyl)quinoline))iridium(III)
CID 101136485
9-(5-Pyridin-2-ylpentylsulfanyl)-1,2,3,4-tetrahydroacridine
CID 90654884
Thioquinanthrene
CID 10870863
N,N,N',N'-tetrakis(1-isoquinolylmethyl)ethylenediamine
CID 57713064
3,3'-Sulfanediyldiquinoline
CID 13382415
Thiochromeno[2,3,4-ij]-2,7-naphthyridine
CID 391091

Frequently Asked Questions

What is the IUPAC name of fluoro-tris(2-isoquinolin-1-ylphenyl)-λ4-sulfane?
The IUPAC name of fluoro-tris(2-isoquinolin-1-ylphenyl)-λ4-sulfane (CID 144731000) is fluoro-tris(2-isoquinolin-1-ylphenyl)-λ4-sulfane.
What is the SMILES notation for fluoro-tris(2-isoquinolin-1-ylphenyl)-λ4-sulfane?
The canonical SMILES for fluoro-tris(2-isoquinolin-1-ylphenyl)-λ4-sulfane is FS(c1ccccc1-c1nccc2ccccc12)(c1ccccc1-c1nccc2ccccc12)c1ccccc1-c1nccc2ccccc12.
What is the InChIKey of fluoro-tris(2-isoquinolin-1-ylphenyl)-λ4-sulfane?
The InChIKey is FTXFYARAEWXSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30FN3S/c46-50(40-22-10-7-19-37(40)43-34-16-4-1-13-31(34)25-28-47-43,41-23-11-8-20-38(41)44-35-17-5-2-14-32(35)26-29-48-44)42-24-12-9-21-39(42)45-36-18-6-3-15-33(36)27-30-49-45/h1-30H.
What are the key properties of fluoro-tris(2-isoquinolin-1-ylphenyl)-λ4-sulfane?
fluoro-tris(2-isoquinolin-1-ylphenyl)-λ4-sulfane has a molecular weight of 663.82 g/mol, XLogP of 12.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro-tris(2-isoquinolin-1-ylphenyl)-λ4-sulfane is sourced from PubChem (CID 144731000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).