bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane

C36H56P2 — CID 87284879

IUPACbis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane
SMILESCC(C)(C)P(Cc1ccccc1CP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)C(C)(C)C
InChIInChI=1S/C36H56P2/c1-33(2,3)37(34(4,5)6)23-31-9-7-8-10-32(31)24-38(35-17-25-11-26(18-35)13-27(12-25)19-35)36-20-28-14-29(21-36)16-30(15-28)22-36/h7-10,25-30H,11-24H2,1-6H3
InChIKeyZTHCUOODJOPAKX-UHFFFAOYSA-N
MW550.79 g/mol
LogP11.19
Rot. Bonds6

About bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane

bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane (PubChem CID 87284879) has the molecular formula C36H56P2 and a molecular weight of 550.79 g/mol. Its IUPAC name is bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane.

Molecular Properties

Compound Namebis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane
PubChem CID87284879
Molecular FormulaC36H56P2
Molecular Weight550.79 g/mol
Exact Mass550.39
IUPAC Namebis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane
SMILESCC(C)(C)P(Cc1ccccc1CP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)C(C)(C)C
InChIInChI=1S/C36H56P2/c1-33(2,3)37(34(4,5)6)23-31-9-7-8-10-32(31)24-38(35-17-25-11-26(18-35)13-27(12-25)19-35)36-20-28-14-29(21-36)16-30(15-28)22-36/h7-10,25-30H,11-24H2,1-6H3
InChIKeyZTHCUOODJOPAKX-UHFFFAOYSA-N
XLogP11.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.79
LogP ≤ 511.19
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 bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane?
The IUPAC name of bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane (CID 87284879) is bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane.
What is the SMILES notation for bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane?
The canonical SMILES for bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane is CC(C)(C)P(Cc1ccccc1CP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)C(C)(C)C.
What is the InChIKey of bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane?
The InChIKey is ZTHCUOODJOPAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56P2/c1-33(2,3)37(34(4,5)6)23-31-9-7-8-10-32(31)24-38(35-17-25-11-26(18-35)13-27(12-25)19-35)36-20-28-14-29(21-36)16-30(15-28)22-36/h7-10,25-30H,11-24H2,1-6H3.
What are the key properties of bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane?
bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane has a molecular weight of 550.79 g/mol, XLogP of 11.19, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane is sourced from PubChem (CID 87284879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).