[4,5-bis(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl-dipyridin-2-ylphosphane

C46H52N2P2 — CID 87343471

IUPAC[4,5-bis(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl-dipyridin-2-ylphosphane
SMILESCC(C)(c1ccccc1)c1cc(CP(c2ccccn2)c2ccccn2)c(C23CC4CC(CC(C4)C2CP)C3)cc1C(C)(C)c1ccccc1
InChIInChI=1S/C46H52N2P2/c1-44(2,36-15-7-5-8-16-36)39-26-35(31-50(42-19-11-13-21-47-42)43-20-12-14-22-48-43)38(27-40(39)45(3,4)37-17-9-6-10-18-37)46-28-32-23-33(29-46)25-34(24-32)41(46)30-49/h5-22,26-27,32-34,41H,23-25,28-31,49H2,1-4H3
InChIKeyFYTHEPHNSGDWTE-UHFFFAOYSA-N
MW694.88 g/mol
LogP10.33
Rot. Bonds10

About [4,5-bis(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl-dipyridin-2-ylphosphane

[4,5-bis(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl-dipyridin-2-ylphosphane (PubChem CID 87343471) has the molecular formula C46H52N2P2 and a molecular weight of 694.88 g/mol. Its IUPAC name is [4,5-bis(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl-dipyridin-2-ylphosphane.

Molecular Properties

Compound Name[4,5-bis(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl-dipyridin-2-ylphosphane
PubChem CID87343471
Molecular FormulaC46H52N2P2
Molecular Weight694.88 g/mol
Exact Mass694.36
IUPAC Name[4,5-bis(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl-dipyridin-2-ylphosphane
SMILESCC(C)(c1ccccc1)c1cc(CP(c2ccccn2)c2ccccn2)c(C23CC4CC(CC(C4)C2CP)C3)cc1C(C)(C)c1ccccc1
InChIInChI=1S/C46H52N2P2/c1-44(2,36-15-7-5-8-16-36)39-26-35(31-50(42-19-11-13-21-47-42)43-20-12-14-22-48-43)38(27-40(39)45(3,4)37-17-9-6-10-18-37)46-28-32-23-33(29-46)25-34(24-32)41(46)30-49/h5-22,26-27,32-34,41H,23-25,28-31,49H2,1-4H3
InChIKeyFYTHEPHNSGDWTE-UHFFFAOYSA-N
XLogP10.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.88
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4,5-bis(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl-dipyridin-2-ylphosphane with MolForge

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Related Compounds

bis(2-methylphenyl)-[[5-(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl]phosphane
CID 87241816
[1-[4-tert-butyl-2-[phosphanyl(dipyridin-2-yl)methyl]phenyl]-2-adamantyl]methylphosphane
CID 87343545
bis(1-adamantyl)-[[4-tert-butyl-2-(dipyridin-2-ylphosphanylmethyl)phenyl]methyl]phosphane
CID 87343531
[2-[bis(1-adamantyl)-phosphanylmethyl]-4,5-diphenylphenyl]methyl-dipyridin-2-ylphosphane
CID 87343489
ditert-butyl-[2-(dipyridin-2-ylphosphanylmethyl)-5-trimethylsilylphenyl]phosphane
CID 87343468
[5-[2-(phosphanylmethyl)-2-adamantyl]-3,4-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]methyl-dipyridin-2-ylphosphane
CID 176525869
bis(1-adamantyl)-[[2-[bis(2-methylphenyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane
CID 87315189
tert-butylbenzene;1-tert-butylbicyclo[1.1.1]pentane;2-tert-butylpyridine;3-tert-butylpyridine
CID 157069723
2-[1-(1-adamantyl)ethyliminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol
CID 137234439
N-[1-(1-adamantyl)ethyl]-2-hydroxy-2,2-diphenylacetamide
CID 3762847
2-(1-adamantylmethyl)pyridine
CID 584969
N-(2-phenylpropan-2-yl)adamantan-1-amine
CID 102026641

Frequently Asked Questions

What is the IUPAC name of [4,5-bis(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl-dipyridin-2-ylphosphane?
The IUPAC name of [4,5-bis(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl-dipyridin-2-ylphosphane (CID 87343471) is [4,5-bis(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl-dipyridin-2-ylphosphane.
What is the SMILES notation for [4,5-bis(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl-dipyridin-2-ylphosphane?
The canonical SMILES for [4,5-bis(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl-dipyridin-2-ylphosphane is CC(C)(c1ccccc1)c1cc(CP(c2ccccn2)c2ccccn2)c(C23CC4CC(CC(C4)C2CP)C3)cc1C(C)(C)c1ccccc1.
What is the InChIKey of [4,5-bis(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl-dipyridin-2-ylphosphane?
The InChIKey is FYTHEPHNSGDWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N2P2/c1-44(2,36-15-7-5-8-16-36)39-26-35(31-50(42-19-11-13-21-47-42)43-20-12-14-22-48-43)38(27-40(39)45(3,4)37-17-9-6-10-18-37)46-28-32-23-33(29-46)25-34(24-32)41(46)30-49/h5-22,26-27,32-34,41H,23-25,28-31,49H2,1-4H3.
What are the key properties of [4,5-bis(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl-dipyridin-2-ylphosphane?
[4,5-bis(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl-dipyridin-2-ylphosphane has a molecular weight of 694.88 g/mol, XLogP of 10.33, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-bis(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl-dipyridin-2-ylphosphane is sourced from PubChem (CID 87343471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).