ditert-butyl-[[2-(diphenylphosphanylmethyl)phenyl]methyl]phosphane

C28H36P2 — CID 87241692

IUPACditert-butyl-[[2-(diphenylphosphanylmethyl)phenyl]methyl]phosphane
SMILESCC(C)(C)P(Cc1ccccc1CP(c1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H36P2/c1-27(2,3)30(28(4,5)6)22-24-16-14-13-15-23(24)21-29(25-17-9-7-10-18-25)26-19-11-8-12-20-26/h7-20H,21-22H2,1-6H3
InChIKeyQJDSTDZCNSLHNR-UHFFFAOYSA-N
MW434.54 g/mol
LogP7.90
Rot. Bonds6

About ditert-butyl-[[2-(diphenylphosphanylmethyl)phenyl]methyl]phosphane

ditert-butyl-[[2-(diphenylphosphanylmethyl)phenyl]methyl]phosphane (PubChem CID 87241692) has the molecular formula C28H36P2 and a molecular weight of 434.54 g/mol. Its IUPAC name is ditert-butyl-[[2-(diphenylphosphanylmethyl)phenyl]methyl]phosphane.

Molecular Properties

Compound Nameditert-butyl-[[2-(diphenylphosphanylmethyl)phenyl]methyl]phosphane
PubChem CID87241692
Molecular FormulaC28H36P2
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Nameditert-butyl-[[2-(diphenylphosphanylmethyl)phenyl]methyl]phosphane
SMILESCC(C)(C)P(Cc1ccccc1CP(c1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H36P2/c1-27(2,3)30(28(4,5)6)22-24-16-14-13-15-23(24)21-29(25-17-9-7-10-18-25)26-19-11-8-12-20-26/h7-20H,21-22H2,1-6H3
InChIKeyQJDSTDZCNSLHNR-UHFFFAOYSA-N
XLogP7.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl-[[2-(diphenylphosphanylmethyl)phenyl]methyl]phosphane?
The IUPAC name of ditert-butyl-[[2-(diphenylphosphanylmethyl)phenyl]methyl]phosphane (CID 87241692) is ditert-butyl-[[2-(diphenylphosphanylmethyl)phenyl]methyl]phosphane.
What is the SMILES notation for ditert-butyl-[[2-(diphenylphosphanylmethyl)phenyl]methyl]phosphane?
The canonical SMILES for ditert-butyl-[[2-(diphenylphosphanylmethyl)phenyl]methyl]phosphane is CC(C)(C)P(Cc1ccccc1CP(c1ccccc1)c1ccccc1)C(C)(C)C.
What is the InChIKey of ditert-butyl-[[2-(diphenylphosphanylmethyl)phenyl]methyl]phosphane?
The InChIKey is QJDSTDZCNSLHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36P2/c1-27(2,3)30(28(4,5)6)22-24-16-14-13-15-23(24)21-29(25-17-9-7-10-18-25)26-19-11-8-12-20-26/h7-20H,21-22H2,1-6H3.
What are the key properties of ditert-butyl-[[2-(diphenylphosphanylmethyl)phenyl]methyl]phosphane?
ditert-butyl-[[2-(diphenylphosphanylmethyl)phenyl]methyl]phosphane has a molecular weight of 434.54 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[[2-(diphenylphosphanylmethyl)phenyl]methyl]phosphane is sourced from PubChem (CID 87241692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).