bis(2,6-dimethylphenyl) [(1S,2S)-1,2-diphenyl-1-pyridin-4-ylbutyl] phosphate

C37H38NO4P — CID 139051369

IUPACbis(2,6-dimethylphenyl) [(1S,2S)-1,2-diphenyl-1-pyridin-4-ylbutyl] phosphate
SMILESCC[C@@H](c1ccccc1)[C@](OP(=O)(Oc1c(C)cccc1C)Oc1c(C)cccc1C)(c1ccccc1)c1ccncc1
InChIInChI=1S/C37H38NO4P/c1-6-34(31-19-9-7-10-20-31)37(32-21-11-8-12-22-32,33-23-25-38-26-24-33)42-43(39,40-35-27(2)15-13-16-28(35)3)41-36-29(4)17-14-18-30(36)5/h7-26,34H,6H2,1-5H3/t34-,37-/m0/s1
InChIKeyJLEBBWCRDQDURB-UNVMMQEESA-N
MW591.69 g/mol
LogP10.04
Rot. Bonds11

About bis(2,6-dimethylphenyl) [(1S,2S)-1,2-diphenyl-1-pyridin-4-ylbutyl] phosphate

bis(2,6-dimethylphenyl) [(1S,2S)-1,2-diphenyl-1-pyridin-4-ylbutyl] phosphate (PubChem CID 139051369) has the molecular formula C37H38NO4P and a molecular weight of 591.69 g/mol. Its IUPAC name is bis(2,6-dimethylphenyl) [(1S,2S)-1,2-diphenyl-1-pyridin-4-ylbutyl] phosphate.

Molecular Properties

Compound Namebis(2,6-dimethylphenyl) [(1S,2S)-1,2-diphenyl-1-pyridin-4-ylbutyl] phosphate
PubChem CID139051369
Molecular FormulaC37H38NO4P
Molecular Weight591.69 g/mol
Exact Mass591.25
IUPAC Namebis(2,6-dimethylphenyl) [(1S,2S)-1,2-diphenyl-1-pyridin-4-ylbutyl] phosphate
SMILESCC[C@@H](c1ccccc1)[C@](OP(=O)(Oc1c(C)cccc1C)Oc1c(C)cccc1C)(c1ccccc1)c1ccncc1
InChIInChI=1S/C37H38NO4P/c1-6-34(31-19-9-7-10-20-31)37(32-21-11-8-12-22-32,33-23-25-38-26-24-33)42-43(39,40-35-27(2)15-13-16-28(35)3)41-36-29(4)17-14-18-30(36)5/h7-26,34H,6H2,1-5H3/t34-,37-/m0/s1
InChIKeyJLEBBWCRDQDURB-UNVMMQEESA-N
XLogP10.04
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,6-dimethylphenyl) [(1S,2S)-1,2-diphenyl-1-pyridin-4-ylbutyl] phosphate?
The IUPAC name of bis(2,6-dimethylphenyl) [(1S,2S)-1,2-diphenyl-1-pyridin-4-ylbutyl] phosphate (CID 139051369) is bis(2,6-dimethylphenyl) [(1S,2S)-1,2-diphenyl-1-pyridin-4-ylbutyl] phosphate.
What is the SMILES notation for bis(2,6-dimethylphenyl) [(1S,2S)-1,2-diphenyl-1-pyridin-4-ylbutyl] phosphate?
The canonical SMILES for bis(2,6-dimethylphenyl) [(1S,2S)-1,2-diphenyl-1-pyridin-4-ylbutyl] phosphate is CC[C@@H](c1ccccc1)[C@](OP(=O)(Oc1c(C)cccc1C)Oc1c(C)cccc1C)(c1ccccc1)c1ccncc1.
What is the InChIKey of bis(2,6-dimethylphenyl) [(1S,2S)-1,2-diphenyl-1-pyridin-4-ylbutyl] phosphate?
The InChIKey is JLEBBWCRDQDURB-UNVMMQEESA-N. The full InChI is InChI=1S/C37H38NO4P/c1-6-34(31-19-9-7-10-20-31)37(32-21-11-8-12-22-32,33-23-25-38-26-24-33)42-43(39,40-35-27(2)15-13-16-28(35)3)41-36-29(4)17-14-18-30(36)5/h7-26,34H,6H2,1-5H3/t34-,37-/m0/s1.
What are the key properties of bis(2,6-dimethylphenyl) [(1S,2S)-1,2-diphenyl-1-pyridin-4-ylbutyl] phosphate?
bis(2,6-dimethylphenyl) [(1S,2S)-1,2-diphenyl-1-pyridin-4-ylbutyl] phosphate has a molecular weight of 591.69 g/mol, XLogP of 10.04, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dimethylphenyl) [(1S,2S)-1,2-diphenyl-1-pyridin-4-ylbutyl] phosphate is sourced from PubChem (CID 139051369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).