(5S)-5-methyl-3,6-dioxo-2-(triphenyl-λ5-phosphanylidene)heptanenitrile

C26H24NO2P — CID 135193895

IUPAC(5S)-5-methyl-3,6-dioxo-2-(triphenyl-λ5-phosphanylidene)heptanenitrile
SMILESCC(=O)[C@@H](C)CC(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24NO2P/c1-20(21(2)28)18-25(29)26(19-27)30(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,20H,18H2,1-2H3/t20-/m0/s1
InChIKeyLVZGOLLZHHWJBT-FQEVSTJZSA-N
MW413.46 g/mol
LogP3.86
Rot. Bonds7

About (5S)-5-methyl-3,6-dioxo-2-(triphenyl-λ5-phosphanylidene)heptanenitrile

(5S)-5-methyl-3,6-dioxo-2-(triphenyl-λ5-phosphanylidene)heptanenitrile (PubChem CID 135193895) has the molecular formula C26H24NO2P and a molecular weight of 413.46 g/mol. Its IUPAC name is (5S)-5-methyl-3,6-dioxo-2-(triphenyl-λ5-phosphanylidene)heptanenitrile.

Molecular Properties

Compound Name(5S)-5-methyl-3,6-dioxo-2-(triphenyl-λ5-phosphanylidene)heptanenitrile
PubChem CID135193895
Molecular FormulaC26H24NO2P
Molecular Weight413.46 g/mol
Exact Mass413.15
IUPAC Name(5S)-5-methyl-3,6-dioxo-2-(triphenyl-λ5-phosphanylidene)heptanenitrile
SMILESCC(=O)[C@@H](C)CC(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24NO2P/c1-20(21(2)28)18-25(29)26(19-27)30(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,20H,18H2,1-2H3/t20-/m0/s1
InChIKeyLVZGOLLZHHWJBT-FQEVSTJZSA-N
XLogP3.86
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-3,6-dioxo-2-(triphenyl-λ5-phosphanylidene)heptanenitrile?
The IUPAC name of (5S)-5-methyl-3,6-dioxo-2-(triphenyl-λ5-phosphanylidene)heptanenitrile (CID 135193895) is (5S)-5-methyl-3,6-dioxo-2-(triphenyl-λ5-phosphanylidene)heptanenitrile.
What is the SMILES notation for (5S)-5-methyl-3,6-dioxo-2-(triphenyl-λ5-phosphanylidene)heptanenitrile?
The canonical SMILES for (5S)-5-methyl-3,6-dioxo-2-(triphenyl-λ5-phosphanylidene)heptanenitrile is CC(=O)[C@@H](C)CC(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (5S)-5-methyl-3,6-dioxo-2-(triphenyl-λ5-phosphanylidene)heptanenitrile?
The InChIKey is LVZGOLLZHHWJBT-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H24NO2P/c1-20(21(2)28)18-25(29)26(19-27)30(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,20H,18H2,1-2H3/t20-/m0/s1.
What are the key properties of (5S)-5-methyl-3,6-dioxo-2-(triphenyl-λ5-phosphanylidene)heptanenitrile?
(5S)-5-methyl-3,6-dioxo-2-(triphenyl-λ5-phosphanylidene)heptanenitrile has a molecular weight of 413.46 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-3,6-dioxo-2-(triphenyl-λ5-phosphanylidene)heptanenitrile is sourced from PubChem (CID 135193895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).