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

C58H48N6P2S2 — CID 139121523

IUPAC2-[(2,6-dipyridin-2-yl-4-pyridinyl)sulfanyl]ethyl-diphenylphosphane
SMILESc1ccc(P(CCSc2cc(-c3ccccn3)nc(-c3ccccn3)c2)c2ccccc2)cc1.c1ccc(P(CCSc2cc(-c3ccccn3)nc(-c3ccccn3)c2)c2ccccc2)cc1
InChIInChI=1S/2C29H24N3PS/c2*1-3-11-23(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/h2*1-18,21-22H,19-20H2
InChIKeyZVHQKVATYSXQDN-UHFFFAOYSA-N
MW955.15 g/mol
LogP12.86
Rot. Bonds16

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 139121523) has the molecular formula C58H48N6P2S2 and a molecular weight of 955.15 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 CID139121523
Molecular FormulaC58H48N6P2S2
Molecular Weight955.15 g/mol
Exact Mass954.29
IUPAC Name2-[(2,6-dipyridin-2-yl-4-pyridinyl)sulfanyl]ethyl-diphenylphosphane
SMILESc1ccc(P(CCSc2cc(-c3ccccn3)nc(-c3ccccn3)c2)c2ccccc2)cc1.c1ccc(P(CCSc2cc(-c3ccccn3)nc(-c3ccccn3)c2)c2ccccc2)cc1
InChIInChI=1S/2C29H24N3PS/c2*1-3-11-23(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/h2*1-18,21-22H,19-20H2
InChIKeyZVHQKVATYSXQDN-UHFFFAOYSA-N
XLogP12.86
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.15
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,6-Dipyridin-2-yl-4-pyridinyl)disulfanyl]-2,6-dipyridin-2-ylpyridine
CID 58881376
Cobalt; 4-methylsulfanyl-2,6-bis(2-pyridyl)pyridine
CID 499421
4-Methylsulfanyl-2,6-bis(2-pyridyl)pyridine; nickel
CID 499422
Copper; 4-methylsulfanyl-2,6-bis(2-pyridyl)pyridine
CID 499423
4-Methylsulfanyl-2,6-bis(2-pyridyl)pyridine; ZINC
CID 499424
4-Phenylsulfanyl-2,6-dipyridin-2-ylpyridine
CID 101584656
2,3,5,6-Tetrakis{[(pyridin-2-yl)sulfanyl]methyl}pyrazine
CID 139049389
2-[(2,6-Dipyridin-2-yl-4-pyridinyl)sulfanyl]ethyl-diphenylphosphane
CID 139121524
4-[2-(4-Methylsulfanylphenyl)ethynyl]-2,6-dipyridin-2-ylpyridine
CID 139142971
4-Methylsulfanyl-2-phenyl-6-pyridin-2-ylpyridine
CID 139158835
Iridium(3+);tris(10-(4-pyridin-2-ylbenzene-5-id-1-yl)phenothiazine)
CID 139253796
4-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 168339613

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 139121523) 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.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 ZVHQKVATYSXQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H24N3PS/c2*1-3-11-23(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/h2*1-18,21-22H,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 955.15 g/mol, XLogP of 12.86, 16 rotatable bonds, 0 hydrogen bond donors, and 8 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 139121523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).