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

C50H54N2P2 — CID 87343489

IUPAC[2-[bis(1-adamantyl)-phosphanylmethyl]-4,5-diphenylphenyl]methyl-dipyridin-2-ylphosphane
SMILESPC(c1cc(-c2ccccc2)c(-c2ccccc2)cc1CP(c1ccccn1)c1ccccn1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C50H54N2P2/c53-50(48-27-34-19-35(28-48)21-36(20-34)29-48,49-30-37-22-38(31-49)24-39(23-37)32-49)45-26-44(41-13-5-2-6-14-41)43(40-11-3-1-4-12-40)25-42(45)33-54(46-15-7-9-17-51-46)47-16-8-10-18-52-47/h1-18,25-26,34-39H,19-24,27-33,53H2
InChIKeyJYUHMZTXKYBAIA-UHFFFAOYSA-N
MW744.94 g/mol
LogP11.95
Rot. Bonds9

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

[2-[bis(1-adamantyl)-phosphanylmethyl]-4,5-diphenylphenyl]methyl-dipyridin-2-ylphosphane (PubChem CID 87343489) has the molecular formula C50H54N2P2 and a molecular weight of 744.94 g/mol. Its IUPAC name is [2-[bis(1-adamantyl)-phosphanylmethyl]-4,5-diphenylphenyl]methyl-dipyridin-2-ylphosphane.

Molecular Properties

Compound Name[2-[bis(1-adamantyl)-phosphanylmethyl]-4,5-diphenylphenyl]methyl-dipyridin-2-ylphosphane
PubChem CID87343489
Molecular FormulaC50H54N2P2
Molecular Weight744.94 g/mol
Exact Mass744.38
IUPAC Name[2-[bis(1-adamantyl)-phosphanylmethyl]-4,5-diphenylphenyl]methyl-dipyridin-2-ylphosphane
SMILESPC(c1cc(-c2ccccc2)c(-c2ccccc2)cc1CP(c1ccccn1)c1ccccn1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C50H54N2P2/c53-50(48-27-34-19-35(28-48)21-36(20-34)29-48,49-30-37-22-38(31-49)24-39(23-37)32-49)45-26-44(41-13-5-2-6-14-41)43(40-11-3-1-4-12-40)25-42(45)33-54(46-15-7-9-17-51-46)47-16-8-10-18-52-47/h1-18,25-26,34-39H,19-24,27-33,53H2
InChIKeyJYUHMZTXKYBAIA-UHFFFAOYSA-N
XLogP11.95
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.94
LogP ≤ 511.95
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 [2-[bis(1-adamantyl)-phosphanylmethyl]-4,5-diphenylphenyl]methyl-dipyridin-2-ylphosphane?
The IUPAC name of [2-[bis(1-adamantyl)-phosphanylmethyl]-4,5-diphenylphenyl]methyl-dipyridin-2-ylphosphane (CID 87343489) is [2-[bis(1-adamantyl)-phosphanylmethyl]-4,5-diphenylphenyl]methyl-dipyridin-2-ylphosphane.
What is the SMILES notation for [2-[bis(1-adamantyl)-phosphanylmethyl]-4,5-diphenylphenyl]methyl-dipyridin-2-ylphosphane?
The canonical SMILES for [2-[bis(1-adamantyl)-phosphanylmethyl]-4,5-diphenylphenyl]methyl-dipyridin-2-ylphosphane is PC(c1cc(-c2ccccc2)c(-c2ccccc2)cc1CP(c1ccccn1)c1ccccn1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[bis(1-adamantyl)-phosphanylmethyl]-4,5-diphenylphenyl]methyl-dipyridin-2-ylphosphane?
The InChIKey is JYUHMZTXKYBAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N2P2/c53-50(48-27-34-19-35(28-48)21-36(20-34)29-48,49-30-37-22-38(31-49)24-39(23-37)32-49)45-26-44(41-13-5-2-6-14-41)43(40-11-3-1-4-12-40)25-42(45)33-54(46-15-7-9-17-51-46)47-16-8-10-18-52-47/h1-18,25-26,34-39H,19-24,27-33,53H2.
What are the key properties of [2-[bis(1-adamantyl)-phosphanylmethyl]-4,5-diphenylphenyl]methyl-dipyridin-2-ylphosphane?
[2-[bis(1-adamantyl)-phosphanylmethyl]-4,5-diphenylphenyl]methyl-dipyridin-2-ylphosphane has a molecular weight of 744.94 g/mol, XLogP of 11.95, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(1-adamantyl)-phosphanylmethyl]-4,5-diphenylphenyl]methyl-dipyridin-2-ylphosphane is sourced from PubChem (CID 87343489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).