bis(1-adamantyl)-[[4-tert-butyl-2-(dipyridin-2-ylphosphanylmethyl)phenyl]methyl]phosphane

C42H54N2P2 — CID 87343531

IUPACbis(1-adamantyl)-[[4-tert-butyl-2-(dipyridin-2-ylphosphanylmethyl)phenyl]methyl]phosphane
SMILESCC(C)(C)c1ccc(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c(CP(c2ccccn2)c2ccccn2)c1
InChIInChI=1S/C42H54N2P2/c1-40(2,3)37-11-10-35(36(20-37)27-45(38-8-4-6-12-43-38)39-9-5-7-13-44-39)28-46(41-21-29-14-30(22-41)16-31(15-29)23-41)42-24-32-17-33(25-42)19-34(18-32)26-42/h4-13,20,29-34H,14-19,21-28H2,1-3H3
InChIKeyJAHFLRIYCKQOGX-UHFFFAOYSA-N
MW648.86 g/mol
LogP10.33
Rot. Bonds8

About bis(1-adamantyl)-[[4-tert-butyl-2-(dipyridin-2-ylphosphanylmethyl)phenyl]methyl]phosphane

bis(1-adamantyl)-[[4-tert-butyl-2-(dipyridin-2-ylphosphanylmethyl)phenyl]methyl]phosphane (PubChem CID 87343531) has the molecular formula C42H54N2P2 and a molecular weight of 648.86 g/mol. Its IUPAC name is bis(1-adamantyl)-[[4-tert-butyl-2-(dipyridin-2-ylphosphanylmethyl)phenyl]methyl]phosphane.

Molecular Properties

Compound Namebis(1-adamantyl)-[[4-tert-butyl-2-(dipyridin-2-ylphosphanylmethyl)phenyl]methyl]phosphane
PubChem CID87343531
Molecular FormulaC42H54N2P2
Molecular Weight648.86 g/mol
Exact Mass648.38
IUPAC Namebis(1-adamantyl)-[[4-tert-butyl-2-(dipyridin-2-ylphosphanylmethyl)phenyl]methyl]phosphane
SMILESCC(C)(C)c1ccc(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c(CP(c2ccccn2)c2ccccn2)c1
InChIInChI=1S/C42H54N2P2/c1-40(2,3)37-11-10-35(36(20-37)27-45(38-8-4-6-12-43-38)39-9-5-7-13-44-39)28-46(41-21-29-14-30(22-41)16-31(15-29)23-41)42-24-32-17-33(25-42)19-34(18-32)26-42/h4-13,20,29-34H,14-19,21-28H2,1-3H3
InChIKeyJAHFLRIYCKQOGX-UHFFFAOYSA-N
XLogP10.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.86
LogP ≤ 510.33
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(1-adamantyl)-[[4-tert-butyl-2-(dipyridin-2-ylphosphanylmethyl)phenyl]methyl]phosphane?
The IUPAC name of bis(1-adamantyl)-[[4-tert-butyl-2-(dipyridin-2-ylphosphanylmethyl)phenyl]methyl]phosphane (CID 87343531) is bis(1-adamantyl)-[[4-tert-butyl-2-(dipyridin-2-ylphosphanylmethyl)phenyl]methyl]phosphane.
What is the SMILES notation for bis(1-adamantyl)-[[4-tert-butyl-2-(dipyridin-2-ylphosphanylmethyl)phenyl]methyl]phosphane?
The canonical SMILES for bis(1-adamantyl)-[[4-tert-butyl-2-(dipyridin-2-ylphosphanylmethyl)phenyl]methyl]phosphane is CC(C)(C)c1ccc(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c(CP(c2ccccn2)c2ccccn2)c1.
What is the InChIKey of bis(1-adamantyl)-[[4-tert-butyl-2-(dipyridin-2-ylphosphanylmethyl)phenyl]methyl]phosphane?
The InChIKey is JAHFLRIYCKQOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N2P2/c1-40(2,3)37-11-10-35(36(20-37)27-45(38-8-4-6-12-43-38)39-9-5-7-13-44-39)28-46(41-21-29-14-30(22-41)16-31(15-29)23-41)42-24-32-17-33(25-42)19-34(18-32)26-42/h4-13,20,29-34H,14-19,21-28H2,1-3H3.
What are the key properties of bis(1-adamantyl)-[[4-tert-butyl-2-(dipyridin-2-ylphosphanylmethyl)phenyl]methyl]phosphane?
bis(1-adamantyl)-[[4-tert-butyl-2-(dipyridin-2-ylphosphanylmethyl)phenyl]methyl]phosphane has a molecular weight of 648.86 g/mol, XLogP of 10.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl)-[[4-tert-butyl-2-(dipyridin-2-ylphosphanylmethyl)phenyl]methyl]phosphane is sourced from PubChem (CID 87343531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).