1,3-bis[(4,5-dipyridin-4-yl-1H-imidazol-2-yl)sulfanyl]propan-2-one

C29H22N8OS2 — CID 70441477

IUPAC1,3-bis[(4,5-dipyridin-4-yl-1H-imidazol-2-yl)sulfanyl]propan-2-one
SMILESO=C(CSc1nc(-c2ccncc2)c(-c2ccncc2)[nH]1)CSc1nc(-c2ccncc2)c(-c2ccncc2)[nH]1
InChIInChI=1S/C29H22N8OS2/c38-23(17-39-28-34-24(19-1-9-30-10-2-19)25(35-28)20-3-11-31-12-4-20)18-40-29-36-26(21-5-13-32-14-6-21)27(37-29)22-7-15-33-16-8-22/h1-16H,17-18H2,(H,34,35)(H,36,37)
InChIKeyDIQSGDGCVCLQBA-UHFFFAOYSA-N
MW562.68 g/mol
LogP5.83
Rot. Bonds10

About 1,3-bis[(4,5-dipyridin-4-yl-1H-imidazol-2-yl)sulfanyl]propan-2-one

1,3-bis[(4,5-dipyridin-4-yl-1H-imidazol-2-yl)sulfanyl]propan-2-one (PubChem CID 70441477) has the molecular formula C29H22N8OS2 and a molecular weight of 562.68 g/mol. Its IUPAC name is 1,3-bis[(4,5-dipyridin-4-yl-1H-imidazol-2-yl)sulfanyl]propan-2-one.

Molecular Properties

Compound Name1,3-bis[(4,5-dipyridin-4-yl-1H-imidazol-2-yl)sulfanyl]propan-2-one
PubChem CID70441477
Molecular FormulaC29H22N8OS2
Molecular Weight562.68 g/mol
Exact Mass562.14
IUPAC Name1,3-bis[(4,5-dipyridin-4-yl-1H-imidazol-2-yl)sulfanyl]propan-2-one
SMILESO=C(CSc1nc(-c2ccncc2)c(-c2ccncc2)[nH]1)CSc1nc(-c2ccncc2)c(-c2ccncc2)[nH]1
InChIInChI=1S/C29H22N8OS2/c38-23(17-39-28-34-24(19-1-9-30-10-2-19)25(35-28)20-3-11-31-12-4-20)18-40-29-36-26(21-5-13-32-14-6-21)27(37-29)22-7-15-33-16-8-22/h1-16H,17-18H2,(H,34,35)(H,36,37)
InChIKeyDIQSGDGCVCLQBA-UHFFFAOYSA-N
XLogP5.83
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(4,5-dipyridin-4-yl-1H-imidazol-2-yl)sulfanyl]propan-2-one?
The IUPAC name of 1,3-bis[(4,5-dipyridin-4-yl-1H-imidazol-2-yl)sulfanyl]propan-2-one (CID 70441477) is 1,3-bis[(4,5-dipyridin-4-yl-1H-imidazol-2-yl)sulfanyl]propan-2-one.
What is the SMILES notation for 1,3-bis[(4,5-dipyridin-4-yl-1H-imidazol-2-yl)sulfanyl]propan-2-one?
The canonical SMILES for 1,3-bis[(4,5-dipyridin-4-yl-1H-imidazol-2-yl)sulfanyl]propan-2-one is O=C(CSc1nc(-c2ccncc2)c(-c2ccncc2)[nH]1)CSc1nc(-c2ccncc2)c(-c2ccncc2)[nH]1.
What is the InChIKey of 1,3-bis[(4,5-dipyridin-4-yl-1H-imidazol-2-yl)sulfanyl]propan-2-one?
The InChIKey is DIQSGDGCVCLQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N8OS2/c38-23(17-39-28-34-24(19-1-9-30-10-2-19)25(35-28)20-3-11-31-12-4-20)18-40-29-36-26(21-5-13-32-14-6-21)27(37-29)22-7-15-33-16-8-22/h1-16H,17-18H2,(H,34,35)(H,36,37).
What are the key properties of 1,3-bis[(4,5-dipyridin-4-yl-1H-imidazol-2-yl)sulfanyl]propan-2-one?
1,3-bis[(4,5-dipyridin-4-yl-1H-imidazol-2-yl)sulfanyl]propan-2-one has a molecular weight of 562.68 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(4,5-dipyridin-4-yl-1H-imidazol-2-yl)sulfanyl]propan-2-one is sourced from PubChem (CID 70441477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).