4-propylsulfanyl-2-[6-(4-propylsulfanyl-6-pyridin-4-yl-2-pyridinyl)-2-pyridinyl]-6-pyridin-4-ylpyridine

C31H29N5S2 — CID 101364521

IUPAC4-propylsulfanyl-2-[6-(4-propylsulfanyl-6-pyridin-4-yl-2-pyridinyl)-2-pyridinyl]-6-pyridin-4-ylpyridine
SMILESCCCSc1cc(-c2ccncc2)nc(-c2cccc(-c3cc(SCCC)cc(-c4ccncc4)n3)n2)c1
InChIInChI=1S/C31H29N5S2/c1-3-16-37-24-18-28(22-8-12-32-13-9-22)35-30(20-24)26-6-5-7-27(34-26)31-21-25(38-17-4-2)19-29(36-31)23-10-14-33-15-11-23/h5-15,18-21H,3-4,16-17H2,1-2H3
InChIKeyMMKKQIHCVRYINK-UHFFFAOYSA-N
MW535.74 g/mol
LogP8.33
Rot. Bonds10

About 4-propylsulfanyl-2-[6-(4-propylsulfanyl-6-pyridin-4-yl-2-pyridinyl)-2-pyridinyl]-6-pyridin-4-ylpyridine

4-propylsulfanyl-2-[6-(4-propylsulfanyl-6-pyridin-4-yl-2-pyridinyl)-2-pyridinyl]-6-pyridin-4-ylpyridine (PubChem CID 101364521) has the molecular formula C31H29N5S2 and a molecular weight of 535.74 g/mol. Its IUPAC name is 4-propylsulfanyl-2-[6-(4-propylsulfanyl-6-pyridin-4-yl-2-pyridinyl)-2-pyridinyl]-6-pyridin-4-ylpyridine.

Molecular Properties

Compound Name4-propylsulfanyl-2-[6-(4-propylsulfanyl-6-pyridin-4-yl-2-pyridinyl)-2-pyridinyl]-6-pyridin-4-ylpyridine
PubChem CID101364521
Molecular FormulaC31H29N5S2
Molecular Weight535.74 g/mol
Exact Mass535.19
IUPAC Name4-propylsulfanyl-2-[6-(4-propylsulfanyl-6-pyridin-4-yl-2-pyridinyl)-2-pyridinyl]-6-pyridin-4-ylpyridine
SMILESCCCSc1cc(-c2ccncc2)nc(-c2cccc(-c3cc(SCCC)cc(-c4ccncc4)n3)n2)c1
InChIInChI=1S/C31H29N5S2/c1-3-16-37-24-18-28(22-8-12-32-13-9-22)35-30(20-24)26-6-5-7-27(34-26)31-21-25(38-17-4-2)19-29(36-31)23-10-14-33-15-11-23/h5-15,18-21H,3-4,16-17H2,1-2H3
InChIKeyMMKKQIHCVRYINK-UHFFFAOYSA-N
XLogP8.33
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.74
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-propylsulfanyl-2-[6-(4-propylsulfanyl-6-pyridin-4-yl-2-pyridinyl)-2-pyridinyl]-6-pyridin-4-ylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-propylsulfanyl-2-[6-(4-propylsulfanyl-6-pyridin-4-yl-2-pyridinyl)-2-pyridinyl]-6-pyridin-4-ylpyridine?
The IUPAC name of 4-propylsulfanyl-2-[6-(4-propylsulfanyl-6-pyridin-4-yl-2-pyridinyl)-2-pyridinyl]-6-pyridin-4-ylpyridine (CID 101364521) is 4-propylsulfanyl-2-[6-(4-propylsulfanyl-6-pyridin-4-yl-2-pyridinyl)-2-pyridinyl]-6-pyridin-4-ylpyridine.
What is the SMILES notation for 4-propylsulfanyl-2-[6-(4-propylsulfanyl-6-pyridin-4-yl-2-pyridinyl)-2-pyridinyl]-6-pyridin-4-ylpyridine?
The canonical SMILES for 4-propylsulfanyl-2-[6-(4-propylsulfanyl-6-pyridin-4-yl-2-pyridinyl)-2-pyridinyl]-6-pyridin-4-ylpyridine is CCCSc1cc(-c2ccncc2)nc(-c2cccc(-c3cc(SCCC)cc(-c4ccncc4)n3)n2)c1.
What is the InChIKey of 4-propylsulfanyl-2-[6-(4-propylsulfanyl-6-pyridin-4-yl-2-pyridinyl)-2-pyridinyl]-6-pyridin-4-ylpyridine?
The InChIKey is MMKKQIHCVRYINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5S2/c1-3-16-37-24-18-28(22-8-12-32-13-9-22)35-30(20-24)26-6-5-7-27(34-26)31-21-25(38-17-4-2)19-29(36-31)23-10-14-33-15-11-23/h5-15,18-21H,3-4,16-17H2,1-2H3.
What are the key properties of 4-propylsulfanyl-2-[6-(4-propylsulfanyl-6-pyridin-4-yl-2-pyridinyl)-2-pyridinyl]-6-pyridin-4-ylpyridine?
4-propylsulfanyl-2-[6-(4-propylsulfanyl-6-pyridin-4-yl-2-pyridinyl)-2-pyridinyl]-6-pyridin-4-ylpyridine has a molecular weight of 535.74 g/mol, XLogP of 8.33, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylsulfanyl-2-[6-(4-propylsulfanyl-6-pyridin-4-yl-2-pyridinyl)-2-pyridinyl]-6-pyridin-4-ylpyridine is sourced from PubChem (CID 101364521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).