bis[2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]-phenylphosphane

C26H29Cl2N4P — CID 58470782

IUPACbis[2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]-phenylphosphane
SMILESCN1CCC[C@H]1c1cnc(Cl)cc1P(c1ccccc1)c1cc(Cl)ncc1[C@@H]1CCCN1C
InChIInChI=1S/C26H29Cl2N4P/c1-31-12-6-10-21(31)19-16-29-25(27)14-23(19)33(18-8-4-3-5-9-18)24-15-26(28)30-17-20(24)22-11-7-13-32(22)2/h3-5,8-9,14-17,21-22H,6-7,10-13H2,1-2H3/t21-,22-/m0/s1
InChIKeyYMROLJNPWCOWQI-VXKWHMMOSA-N
MW499.43 g/mol
LogP5.07
Rot. Bonds5

About bis[2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]-phenylphosphane

bis[2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]-phenylphosphane (PubChem CID 58470782) has the molecular formula C26H29Cl2N4P and a molecular weight of 499.43 g/mol. Its IUPAC name is bis[2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]-phenylphosphane.

Molecular Properties

Compound Namebis[2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]-phenylphosphane
PubChem CID58470782
Molecular FormulaC26H29Cl2N4P
Molecular Weight499.43 g/mol
Exact Mass498.15
IUPAC Namebis[2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]-phenylphosphane
SMILESCN1CCC[C@H]1c1cnc(Cl)cc1P(c1ccccc1)c1cc(Cl)ncc1[C@@H]1CCCN1C
InChIInChI=1S/C26H29Cl2N4P/c1-31-12-6-10-21(31)19-16-29-25(27)14-23(19)33(18-8-4-3-5-9-18)24-15-26(28)30-17-20(24)22-11-7-13-32(22)2/h3-5,8-9,14-17,21-22H,6-7,10-13H2,1-2H3/t21-,22-/m0/s1
InChIKeyYMROLJNPWCOWQI-VXKWHMMOSA-N
XLogP5.07
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.43
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]-phenylphosphane?
The IUPAC name of bis[2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]-phenylphosphane (CID 58470782) is bis[2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]-phenylphosphane.
What is the SMILES notation for bis[2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]-phenylphosphane?
The canonical SMILES for bis[2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]-phenylphosphane is CN1CCC[C@H]1c1cnc(Cl)cc1P(c1ccccc1)c1cc(Cl)ncc1[C@@H]1CCCN1C.
What is the InChIKey of bis[2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]-phenylphosphane?
The InChIKey is YMROLJNPWCOWQI-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H29Cl2N4P/c1-31-12-6-10-21(31)19-16-29-25(27)14-23(19)33(18-8-4-3-5-9-18)24-15-26(28)30-17-20(24)22-11-7-13-32(22)2/h3-5,8-9,14-17,21-22H,6-7,10-13H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of bis[2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]-phenylphosphane?
bis[2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]-phenylphosphane has a molecular weight of 499.43 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]-phenylphosphane is sourced from PubChem (CID 58470782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).