3,7-bis(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)-1,5-naphthyridine

C36H16F2N2S4 — CID 170275010

IUPAC3,7-bis(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)-1,5-naphthyridine
SMILESFc1cc2cc3cc4sc(-c5cnc6cc(-c7cc8cc9cc%10sc(F)cc%10cc9cc8s7)cnc6c5)cc4cc3cc2s1
InChIInChI=1S/C36H16F2N2S4/c37-35-13-23-3-19-7-29-21(1-17(19)9-31(23)43-35)11-33(41-29)25-5-27-28(39-15-25)6-26(16-40-27)34-12-22-2-18-10-32-24(14-36(38)44-32)4-20(18)8-30(22)42-34/h1-16H
InChIKeyZEBPROLGQMYFTI-UHFFFAOYSA-N
MW642.80 g/mol
LogP12.41
Rot. Bonds2

About 3,7-bis(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)-1,5-naphthyridine

3,7-bis(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)-1,5-naphthyridine (PubChem CID 170275010) has the molecular formula C36H16F2N2S4 and a molecular weight of 642.80 g/mol. Its IUPAC name is 3,7-bis(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)-1,5-naphthyridine.

Molecular Properties

Compound Name3,7-bis(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)-1,5-naphthyridine
PubChem CID170275010
Molecular FormulaC36H16F2N2S4
Molecular Weight642.80 g/mol
Exact Mass642.02
IUPAC Name3,7-bis(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)-1,5-naphthyridine
SMILESFc1cc2cc3cc4sc(-c5cnc6cc(-c7cc8cc9cc%10sc(F)cc%10cc9cc8s7)cnc6c5)cc4cc3cc2s1
InChIInChI=1S/C36H16F2N2S4/c37-35-13-23-3-19-7-29-21(1-17(19)9-31(23)43-35)11-33(41-29)25-5-27-28(39-15-25)6-26(16-40-27)34-12-22-2-18-10-32-24(14-36(38)44-32)4-20(18)8-30(22)42-34/h1-16H
InChIKeyZEBPROLGQMYFTI-UHFFFAOYSA-N
XLogP12.41
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,7-bis(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)-1,5-naphthyridine?
The IUPAC name of 3,7-bis(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)-1,5-naphthyridine (CID 170275010) is 3,7-bis(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)-1,5-naphthyridine.
What is the SMILES notation for 3,7-bis(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)-1,5-naphthyridine?
The canonical SMILES for 3,7-bis(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)-1,5-naphthyridine is Fc1cc2cc3cc4sc(-c5cnc6cc(-c7cc8cc9cc%10sc(F)cc%10cc9cc8s7)cnc6c5)cc4cc3cc2s1.
What is the InChIKey of 3,7-bis(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)-1,5-naphthyridine?
The InChIKey is ZEBPROLGQMYFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H16F2N2S4/c37-35-13-23-3-19-7-29-21(1-17(19)9-31(23)43-35)11-33(41-29)25-5-27-28(39-15-25)6-26(16-40-27)34-12-22-2-18-10-32-24(14-36(38)44-32)4-20(18)8-30(22)42-34/h1-16H.
What are the key properties of 3,7-bis(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)-1,5-naphthyridine?
3,7-bis(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)-1,5-naphthyridine has a molecular weight of 642.80 g/mol, XLogP of 12.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)-1,5-naphthyridine is sourced from PubChem (CID 170275010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).