bis(1-adamantyl)-[[2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane

C39H56O3P2 — CID 87461679

IUPACbis(1-adamantyl)-[[2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane
SMILESCC12CC3(C)OC(C)(CC(C)(O1)C3(CP)c1ccccc1CP(C13CC4CC(CC(C4)C1)C3)C13CC4CC(CC(C4)C1)C3)O2
InChIInChI=1S/C39H56O3P2/c1-33-22-35(3)41-34(2,23-36(4,40-33)42-35)39(33,24-43)32-8-6-5-7-31(32)21-44(37-15-25-9-26(16-37)11-27(10-25)17-37)38-18-28-12-29(19-38)14-30(13-28)20-38/h5-8,25-30H,9-24,43H2,1-4H3
InChIKeyVTXGRRXOFASNDK-UHFFFAOYSA-N
MW634.82 g/mol
LogP9.54
Rot. Bonds6

About bis(1-adamantyl)-[[2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane

bis(1-adamantyl)-[[2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane (PubChem CID 87461679) has the molecular formula C39H56O3P2 and a molecular weight of 634.82 g/mol. Its IUPAC name is bis(1-adamantyl)-[[2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane.

Molecular Properties

Compound Namebis(1-adamantyl)-[[2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane
PubChem CID87461679
Molecular FormulaC39H56O3P2
Molecular Weight634.82 g/mol
Exact Mass634.37
IUPAC Namebis(1-adamantyl)-[[2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane
SMILESCC12CC3(C)OC(C)(CC(C)(O1)C3(CP)c1ccccc1CP(C13CC4CC(CC(C4)C1)C3)C13CC4CC(CC(C4)C1)C3)O2
InChIInChI=1S/C39H56O3P2/c1-33-22-35(3)41-34(2,23-36(4,40-33)42-35)39(33,24-43)32-8-6-5-7-31(32)21-44(37-15-25-9-26(16-37)11-27(10-25)17-37)38-18-28-12-29(19-38)14-30(13-28)20-38/h5-8,25-30H,9-24,43H2,1-4H3
InChIKeyVTXGRRXOFASNDK-UHFFFAOYSA-N
XLogP9.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane?
The IUPAC name of bis(1-adamantyl)-[[2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane (CID 87461679) is bis(1-adamantyl)-[[2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane.
What is the SMILES notation for bis(1-adamantyl)-[[2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane?
The canonical SMILES for bis(1-adamantyl)-[[2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane is CC12CC3(C)OC(C)(CC(C)(O1)C3(CP)c1ccccc1CP(C13CC4CC(CC(C4)C1)C3)C13CC4CC(CC(C4)C1)C3)O2.
What is the InChIKey of bis(1-adamantyl)-[[2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane?
The InChIKey is VTXGRRXOFASNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56O3P2/c1-33-22-35(3)41-34(2,23-36(4,40-33)42-35)39(33,24-43)32-8-6-5-7-31(32)21-44(37-15-25-9-26(16-37)11-27(10-25)17-37)38-18-28-12-29(19-38)14-30(13-28)20-38/h5-8,25-30H,9-24,43H2,1-4H3.
What are the key properties of bis(1-adamantyl)-[[2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane?
bis(1-adamantyl)-[[2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane has a molecular weight of 634.82 g/mol, XLogP of 9.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl)-[[2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane is sourced from PubChem (CID 87461679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).