[1-adamantyl-[2-[1-adamantyl(phosphanyl)methyl]-4-(1-phenylpropan-2-yl)phenyl]methyl]phosphane

C37H50P2 — CID 174581436

IUPAC[1-adamantyl-[2-[1-adamantyl(phosphanyl)methyl]-4-(1-phenylpropan-2-yl)phenyl]methyl]phosphane
SMILESCC(Cc1ccccc1)c1ccc(C(P)C23CC4CC(CC(C4)C2)C3)c(C(P)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C37H50P2/c1-23(9-24-5-3-2-4-6-24)31-7-8-32(34(38)36-17-25-10-26(18-36)12-27(11-25)19-36)33(16-31)35(39)37-20-28-13-29(21-37)15-30(14-28)22-37/h2-8,16,23,25-30,34-35H,9-15,17-22,38-39H2,1H3
InChIKeyCTKCFCAYXVLEEH-UHFFFAOYSA-N
MW556.76 g/mol
LogP10.30
Rot. Bonds7

About [1-adamantyl-[2-[1-adamantyl(phosphanyl)methyl]-4-(1-phenylpropan-2-yl)phenyl]methyl]phosphane

[1-adamantyl-[2-[1-adamantyl(phosphanyl)methyl]-4-(1-phenylpropan-2-yl)phenyl]methyl]phosphane (PubChem CID 174581436) has the molecular formula C37H50P2 and a molecular weight of 556.76 g/mol. Its IUPAC name is [1-adamantyl-[2-[1-adamantyl(phosphanyl)methyl]-4-(1-phenylpropan-2-yl)phenyl]methyl]phosphane.

Molecular Properties

Compound Name[1-adamantyl-[2-[1-adamantyl(phosphanyl)methyl]-4-(1-phenylpropan-2-yl)phenyl]methyl]phosphane
PubChem CID174581436
Molecular FormulaC37H50P2
Molecular Weight556.76 g/mol
Exact Mass556.34
IUPAC Name[1-adamantyl-[2-[1-adamantyl(phosphanyl)methyl]-4-(1-phenylpropan-2-yl)phenyl]methyl]phosphane
SMILESCC(Cc1ccccc1)c1ccc(C(P)C23CC4CC(CC(C4)C2)C3)c(C(P)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C37H50P2/c1-23(9-24-5-3-2-4-6-24)31-7-8-32(34(38)36-17-25-10-26(18-36)12-27(11-25)19-36)33(16-31)35(39)37-20-28-13-29(21-37)15-30(14-28)22-37/h2-8,16,23,25-30,34-35H,9-15,17-22,38-39H2,1H3
InChIKeyCTKCFCAYXVLEEH-UHFFFAOYSA-N
XLogP10.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.76
LogP ≤ 510.30
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 [1-adamantyl-[2-[1-adamantyl(phosphanyl)methyl]-4-(1-phenylpropan-2-yl)phenyl]methyl]phosphane?
The IUPAC name of [1-adamantyl-[2-[1-adamantyl(phosphanyl)methyl]-4-(1-phenylpropan-2-yl)phenyl]methyl]phosphane (CID 174581436) is [1-adamantyl-[2-[1-adamantyl(phosphanyl)methyl]-4-(1-phenylpropan-2-yl)phenyl]methyl]phosphane.
What is the SMILES notation for [1-adamantyl-[2-[1-adamantyl(phosphanyl)methyl]-4-(1-phenylpropan-2-yl)phenyl]methyl]phosphane?
The canonical SMILES for [1-adamantyl-[2-[1-adamantyl(phosphanyl)methyl]-4-(1-phenylpropan-2-yl)phenyl]methyl]phosphane is CC(Cc1ccccc1)c1ccc(C(P)C23CC4CC(CC(C4)C2)C3)c(C(P)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [1-adamantyl-[2-[1-adamantyl(phosphanyl)methyl]-4-(1-phenylpropan-2-yl)phenyl]methyl]phosphane?
The InChIKey is CTKCFCAYXVLEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50P2/c1-23(9-24-5-3-2-4-6-24)31-7-8-32(34(38)36-17-25-10-26(18-36)12-27(11-25)19-36)33(16-31)35(39)37-20-28-13-29(21-37)15-30(14-28)22-37/h2-8,16,23,25-30,34-35H,9-15,17-22,38-39H2,1H3.
What are the key properties of [1-adamantyl-[2-[1-adamantyl(phosphanyl)methyl]-4-(1-phenylpropan-2-yl)phenyl]methyl]phosphane?
[1-adamantyl-[2-[1-adamantyl(phosphanyl)methyl]-4-(1-phenylpropan-2-yl)phenyl]methyl]phosphane has a molecular weight of 556.76 g/mol, XLogP of 10.30, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1-adamantyl-[2-[1-adamantyl(phosphanyl)methyl]-4-(1-phenylpropan-2-yl)phenyl]methyl]phosphane is sourced from PubChem (CID 174581436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).