5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-[5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-pyridinyl]pyridine

C38H20N2S4 — CID 170275037

IUPAC5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-[5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-pyridinyl]pyridine
SMILESc1cc2ccc3c(ccc4cc(-c5ccc(-c6ccc(-c7cc8ccc9c(ccc%10ccsc%109)c8s7)cn6)nc5)sc43)c2s1
InChIInChI=1S/C38H20N2S4/c1-7-29-27(35-21(1)13-15-41-35)9-3-23-17-33(43-37(23)29)25-5-11-31(39-19-25)32-12-6-26(20-40-32)34-18-24-4-10-28-30(38(24)44-34)8-2-22-14-16-42-36(22)28/h1-20H
InChIKeyDVZWIVDPMHSDHX-UHFFFAOYSA-N
MW632.86 g/mol
LogP12.64
Rot. Bonds3

About 5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-[5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-pyridinyl]pyridine

5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-[5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-pyridinyl]pyridine (PubChem CID 170275037) has the molecular formula C38H20N2S4 and a molecular weight of 632.86 g/mol. Its IUPAC name is 5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-[5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-pyridinyl]pyridine.

Molecular Properties

Compound Name5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-[5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-pyridinyl]pyridine
PubChem CID170275037
Molecular FormulaC38H20N2S4
Molecular Weight632.86 g/mol
Exact Mass632.05
IUPAC Name5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-[5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-pyridinyl]pyridine
SMILESc1cc2ccc3c(ccc4cc(-c5ccc(-c6ccc(-c7cc8ccc9c(ccc%10ccsc%109)c8s7)cn6)nc5)sc43)c2s1
InChIInChI=1S/C38H20N2S4/c1-7-29-27(35-21(1)13-15-41-35)9-3-23-17-33(43-37(23)29)25-5-11-31(39-19-25)32-12-6-26(20-40-32)34-18-24-4-10-28-30(38(24)44-34)8-2-22-14-16-42-36(22)28/h1-20H
InChIKeyDVZWIVDPMHSDHX-UHFFFAOYSA-N
XLogP12.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.86
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)quinoxaline
CID 135177884
7-methyl-8,20-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene
CID 58410706
4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyridine;bis(4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine)
CID 158782401
2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole
CID 156519942
5-(1-benzothiophen-2-yl)-2-[4-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)phenyl]pyridine
CID 167364034
2-iodothieno[3,2-g][1]benzothiole
CID 144775471
ethane;2-methylthieno[3,2-g][1]benzothiole
CID 145022999
2-naphtho[1,2-b][1]benzothiol-9-yl-5-(10-phenylanthracen-9-yl)pyridine
CID 147699364
[1]benzothiolo[7,6-b][1]benzothiole
CID 13164288
8-[5-[6-(4-methylphenyl)naphthalen-2-yl]-2-pyridinyl]-[1]benzothiolo[2,3-b]pyridine
CID 170293421
2-(1-benzothiophen-6-yl)-7-(4-tert-butylnaphthalen-2-yl)thieno[2,3-c]pyridine
CID 171718136
5-(dibromomethyl)benzo[g][1]benzothiole
CID 70430980

Frequently Asked Questions

What is the IUPAC name of 5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-[5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-pyridinyl]pyridine?
The IUPAC name of 5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-[5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-pyridinyl]pyridine (CID 170275037) is 5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-[5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-pyridinyl]pyridine.
What is the SMILES notation for 5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-[5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-pyridinyl]pyridine?
The canonical SMILES for 5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-[5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-pyridinyl]pyridine is c1cc2ccc3c(ccc4cc(-c5ccc(-c6ccc(-c7cc8ccc9c(ccc%10ccsc%109)c8s7)cn6)nc5)sc43)c2s1.
What is the InChIKey of 5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-[5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-pyridinyl]pyridine?
The InChIKey is DVZWIVDPMHSDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N2S4/c1-7-29-27(35-21(1)13-15-41-35)9-3-23-17-33(43-37(23)29)25-5-11-31(39-19-25)32-12-6-26(20-40-32)34-18-24-4-10-28-30(38(24)44-34)8-2-22-14-16-42-36(22)28/h1-20H.
What are the key properties of 5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-[5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-pyridinyl]pyridine?
5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-[5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-pyridinyl]pyridine has a molecular weight of 632.86 g/mol, XLogP of 12.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-[5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-pyridinyl]pyridine is sourced from PubChem (CID 170275037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).