2-[(2,6-dipyridin-2-yl-4-pyridinyl)sulfanyl]ethyl-diphenylphosphane

C29H24N3PS — CID 139121524

IUPAC2-[(2,6-dipyridin-2-yl-4-pyridinyl)sulfanyl]ethyl-diphenylphosphane
SMILESc1ccc(P(CCSc2cc(-c3ccccn3)nc(-c3ccccn3)c2)c2ccccc2)cc1
InChIInChI=1S/C29H24N3PS/c1-3-11-23(12-4-1)33(24-13-5-2-6-14-24)19-20-34-25-21-28(26-15-7-9-17-30-26)32-29(22-25)27-16-8-10-18-31-27/h1-18,21-22H,19-20H2
InChIKeyZZJKHBDYDAYSLB-UHFFFAOYSA-N
MW477.57 g/mol
LogP6.43
Rot. Bonds8

About 2-[(2,6-dipyridin-2-yl-4-pyridinyl)sulfanyl]ethyl-diphenylphosphane

2-[(2,6-dipyridin-2-yl-4-pyridinyl)sulfanyl]ethyl-diphenylphosphane (PubChem CID 139121524) has the molecular formula C29H24N3PS and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-[(2,6-dipyridin-2-yl-4-pyridinyl)sulfanyl]ethyl-diphenylphosphane.

Molecular Properties

Compound Name2-[(2,6-dipyridin-2-yl-4-pyridinyl)sulfanyl]ethyl-diphenylphosphane
PubChem CID139121524
Molecular FormulaC29H24N3PS
Molecular Weight477.57 g/mol
Exact Mass477.14
IUPAC Name2-[(2,6-dipyridin-2-yl-4-pyridinyl)sulfanyl]ethyl-diphenylphosphane
SMILESc1ccc(P(CCSc2cc(-c3ccccn3)nc(-c3ccccn3)c2)c2ccccc2)cc1
InChIInChI=1S/C29H24N3PS/c1-3-11-23(12-4-1)33(24-13-5-2-6-14-24)19-20-34-25-21-28(26-15-7-9-17-30-26)32-29(22-25)27-16-8-10-18-31-27/h1-18,21-22H,19-20H2
InChIKeyZZJKHBDYDAYSLB-UHFFFAOYSA-N
XLogP6.43
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[(2,6-dipyridin-2-yl-4-pyridinyl)sulfanyl]ethyl-diphenylphosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dipyridin-2-yl-4-pyridinyl)sulfanyl]ethyl-diphenylphosphane?
The IUPAC name of 2-[(2,6-dipyridin-2-yl-4-pyridinyl)sulfanyl]ethyl-diphenylphosphane (CID 139121524) is 2-[(2,6-dipyridin-2-yl-4-pyridinyl)sulfanyl]ethyl-diphenylphosphane.
What is the SMILES notation for 2-[(2,6-dipyridin-2-yl-4-pyridinyl)sulfanyl]ethyl-diphenylphosphane?
The canonical SMILES for 2-[(2,6-dipyridin-2-yl-4-pyridinyl)sulfanyl]ethyl-diphenylphosphane is c1ccc(P(CCSc2cc(-c3ccccn3)nc(-c3ccccn3)c2)c2ccccc2)cc1.
What is the InChIKey of 2-[(2,6-dipyridin-2-yl-4-pyridinyl)sulfanyl]ethyl-diphenylphosphane?
The InChIKey is ZZJKHBDYDAYSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N3PS/c1-3-11-23(12-4-1)33(24-13-5-2-6-14-24)19-20-34-25-21-28(26-15-7-9-17-30-26)32-29(22-25)27-16-8-10-18-31-27/h1-18,21-22H,19-20H2.
What are the key properties of 2-[(2,6-dipyridin-2-yl-4-pyridinyl)sulfanyl]ethyl-diphenylphosphane?
2-[(2,6-dipyridin-2-yl-4-pyridinyl)sulfanyl]ethyl-diphenylphosphane has a molecular weight of 477.57 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dipyridin-2-yl-4-pyridinyl)sulfanyl]ethyl-diphenylphosphane is sourced from PubChem (CID 139121524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).