2-[[(2S,3S)-3-cyano-1-tritylpyrrolidin-2-yl]methylidene]propanedinitrile

C28H22N4 — CID 101417988

IUPAC2-[[(2S,3S)-3-cyano-1-tritylpyrrolidin-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=C[C@H]1[C@@H](C#N)CCN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H22N4/c29-19-22(20-30)18-27-23(21-31)16-17-32(27)28(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,18,23,27H,16-17H2/t23-,27+/m1/s1
InChIKeyBIFXKOQMNVDPSW-KCWPFWIISA-N
MW414.51 g/mol
LogP5.17
Rot. Bonds5

About 2-[[(2S,3S)-3-cyano-1-tritylpyrrolidin-2-yl]methylidene]propanedinitrile

2-[[(2S,3S)-3-cyano-1-tritylpyrrolidin-2-yl]methylidene]propanedinitrile (PubChem CID 101417988) has the molecular formula C28H22N4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[[(2S,3S)-3-cyano-1-tritylpyrrolidin-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(2S,3S)-3-cyano-1-tritylpyrrolidin-2-yl]methylidene]propanedinitrile
PubChem CID101417988
Molecular FormulaC28H22N4
Molecular Weight414.51 g/mol
Exact Mass414.18
IUPAC Name2-[[(2S,3S)-3-cyano-1-tritylpyrrolidin-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=C[C@H]1[C@@H](C#N)CCN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H22N4/c29-19-22(20-30)18-27-23(21-31)16-17-32(27)28(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,18,23,27H,16-17H2/t23-,27+/m1/s1
InChIKeyBIFXKOQMNVDPSW-KCWPFWIISA-N
XLogP5.17
TPSA74.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-3-cyano-1-tritylpyrrolidin-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[(2S,3S)-3-cyano-1-tritylpyrrolidin-2-yl]methylidene]propanedinitrile (CID 101417988) is 2-[[(2S,3S)-3-cyano-1-tritylpyrrolidin-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(2S,3S)-3-cyano-1-tritylpyrrolidin-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[(2S,3S)-3-cyano-1-tritylpyrrolidin-2-yl]methylidene]propanedinitrile is N#CC(C#N)=C[C@H]1[C@@H](C#N)CCN1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[(2S,3S)-3-cyano-1-tritylpyrrolidin-2-yl]methylidene]propanedinitrile?
The InChIKey is BIFXKOQMNVDPSW-KCWPFWIISA-N. The full InChI is InChI=1S/C28H22N4/c29-19-22(20-30)18-27-23(21-31)16-17-32(27)28(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,18,23,27H,16-17H2/t23-,27+/m1/s1.
What are the key properties of 2-[[(2S,3S)-3-cyano-1-tritylpyrrolidin-2-yl]methylidene]propanedinitrile?
2-[[(2S,3S)-3-cyano-1-tritylpyrrolidin-2-yl]methylidene]propanedinitrile has a molecular weight of 414.51 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-3-cyano-1-tritylpyrrolidin-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 101417988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).