bis(2-diphenylphosphoryl-1-methyl-4-phenylnaphthalene);hydrate

C58H48O3P2 — CID 139039711

IUPACbis(2-diphenylphosphoryl-1-methyl-4-phenylnaphthalene);hydrate
SMILESCc1c(P(=O)(c2ccccc2)c2ccccc2)cc(-c2ccccc2)c2ccccc12.Cc1c(P(=O)(c2ccccc2)c2ccccc2)cc(-c2ccccc2)c2ccccc12.O
InChIInChI=1S/2C29H23OP.H2O/c2*1-22-26-19-11-12-20-27(26)28(23-13-5-2-6-14-23)21-29(22)31(30,24-15-7-3-8-16-24)25-17-9-4-10-18-25;/h2*2-21H,1H3;1H2
InChIKeyJDTGGKIJNCFXOZ-UHFFFAOYSA-N
MW854.97 g/mol
LogP12.08
Rot. Bonds8

About bis(2-diphenylphosphoryl-1-methyl-4-phenylnaphthalene);hydrate

bis(2-diphenylphosphoryl-1-methyl-4-phenylnaphthalene);hydrate (PubChem CID 139039711) has the molecular formula C58H48O3P2 and a molecular weight of 854.97 g/mol. Its IUPAC name is bis(2-diphenylphosphoryl-1-methyl-4-phenylnaphthalene);hydrate.

Molecular Properties

Compound Namebis(2-diphenylphosphoryl-1-methyl-4-phenylnaphthalene);hydrate
PubChem CID139039711
Molecular FormulaC58H48O3P2
Molecular Weight854.97 g/mol
Exact Mass854.31
IUPAC Namebis(2-diphenylphosphoryl-1-methyl-4-phenylnaphthalene);hydrate
SMILESCc1c(P(=O)(c2ccccc2)c2ccccc2)cc(-c2ccccc2)c2ccccc12.Cc1c(P(=O)(c2ccccc2)c2ccccc2)cc(-c2ccccc2)c2ccccc12.O
InChIInChI=1S/2C29H23OP.H2O/c2*1-22-26-19-11-12-20-27(26)28(23-13-5-2-6-14-23)21-29(22)31(30,24-15-7-3-8-16-24)25-17-9-4-10-18-25;/h2*2-21H,1H3;1H2
InChIKeyJDTGGKIJNCFXOZ-UHFFFAOYSA-N
XLogP12.08
TPSA65.64 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.97
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-diphenylphosphoryl-1-methyl-4-phenylnaphthalene);hydrate?
The IUPAC name of bis(2-diphenylphosphoryl-1-methyl-4-phenylnaphthalene);hydrate (CID 139039711) is bis(2-diphenylphosphoryl-1-methyl-4-phenylnaphthalene);hydrate.
What is the SMILES notation for bis(2-diphenylphosphoryl-1-methyl-4-phenylnaphthalene);hydrate?
The canonical SMILES for bis(2-diphenylphosphoryl-1-methyl-4-phenylnaphthalene);hydrate is Cc1c(P(=O)(c2ccccc2)c2ccccc2)cc(-c2ccccc2)c2ccccc12.Cc1c(P(=O)(c2ccccc2)c2ccccc2)cc(-c2ccccc2)c2ccccc12.O.
What is the InChIKey of bis(2-diphenylphosphoryl-1-methyl-4-phenylnaphthalene);hydrate?
The InChIKey is JDTGGKIJNCFXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H23OP.H2O/c2*1-22-26-19-11-12-20-27(26)28(23-13-5-2-6-14-23)21-29(22)31(30,24-15-7-3-8-16-24)25-17-9-4-10-18-25;/h2*2-21H,1H3;1H2.
What are the key properties of bis(2-diphenylphosphoryl-1-methyl-4-phenylnaphthalene);hydrate?
bis(2-diphenylphosphoryl-1-methyl-4-phenylnaphthalene);hydrate has a molecular weight of 854.97 g/mol, XLogP of 12.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-diphenylphosphoryl-1-methyl-4-phenylnaphthalene);hydrate is sourced from PubChem (CID 139039711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).