[5-[2-(phosphanylmethyl)-2-adamantyl]-3,4-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]methyl-dipyridin-2-ylphosphane

C33H48N2P2Si2 — CID 176525869

IUPAC[5-[2-(phosphanylmethyl)-2-adamantyl]-3,4-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]methyl-dipyridin-2-ylphosphane
SMILESC[Si](C)(C)C1=C(C2(CP)C3CC4CC(C3)CC2C4)C(CP(c2ccccn2)c2ccccn2)=CC1[Si](C)(C)C
InChIInChI=1S/C33H48N2P2Si2/c1-38(2,3)28-20-25(21-37(29-11-7-9-13-34-29)30-12-8-10-14-35-30)31(32(28)39(4,5)6)33(22-36)26-16-23-15-24(18-26)19-27(33)17-23/h7-14,20,23-24,26-28H,15-19,21-22,36H2,1-6H3
InChIKeyKPLKMXUBMCFRGW-UHFFFAOYSA-N
MW590.88 g/mol
LogP8.05
Rot. Bonds8

About [5-[2-(phosphanylmethyl)-2-adamantyl]-3,4-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]methyl-dipyridin-2-ylphosphane

[5-[2-(phosphanylmethyl)-2-adamantyl]-3,4-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]methyl-dipyridin-2-ylphosphane (PubChem CID 176525869) has the molecular formula C33H48N2P2Si2 and a molecular weight of 590.88 g/mol. Its IUPAC name is [5-[2-(phosphanylmethyl)-2-adamantyl]-3,4-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]methyl-dipyridin-2-ylphosphane.

Molecular Properties

Compound Name[5-[2-(phosphanylmethyl)-2-adamantyl]-3,4-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]methyl-dipyridin-2-ylphosphane
PubChem CID176525869
Molecular FormulaC33H48N2P2Si2
Molecular Weight590.88 g/mol
Exact Mass590.28
IUPAC Name[5-[2-(phosphanylmethyl)-2-adamantyl]-3,4-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]methyl-dipyridin-2-ylphosphane
SMILESC[Si](C)(C)C1=C(C2(CP)C3CC4CC(C3)CC2C4)C(CP(c2ccccn2)c2ccccn2)=CC1[Si](C)(C)C
InChIInChI=1S/C33H48N2P2Si2/c1-38(2,3)28-20-25(21-37(29-11-7-9-13-34-29)30-12-8-10-14-35-30)31(32(28)39(4,5)6)33(22-36)26-16-23-15-24(18-26)19-27(33)17-23/h7-14,20,23-24,26-28H,15-19,21-22,36H2,1-6H3
InChIKeyKPLKMXUBMCFRGW-UHFFFAOYSA-N
XLogP8.05
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.88
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methylphenyl)-[[2-[2-(phosphanylmethyl)-2-adamantyl]-5-trimethylsilylphenyl]methyl]phosphane
CID 87241751
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
[4,5-bis(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl-dipyridin-2-ylphosphane
CID 87343471
chlorogold;bis(2-dipyridin-2-ylphosphanylethyl(dipyridin-2-yl)phosphane)
CID 15166408
ditert-butyl-[2-(dipyridin-2-ylphosphanylmethyl)-5-trimethylsilylphenyl]phosphane
CID 87343468
2-[2,2-dimethyl-5-(4-methyl-1,3-dioxetan-2-yl)-1,3-dioxan-5-yl]pyridine
CID 71108844
tert-butyl-cyclopenta-2,4-dien-1-yl-pyridin-2-ylphosphane
CID 126497398
tert-butyl-[[3-[[tert-butyl(pyridin-2-yl)phosphanyl]methyl]phenyl]methyl]-pyridin-2-ylphosphane
CID 159836265
2-(1-adamantylmethyl)pyridine
CID 584969
cyclopentyl(dipyridin-2-yl)phosphane
CID 126497392
bromogold;bis(2-dipyridin-2-ylphosphanylethyl(dipyridin-2-yl)phosphane)
CID 88596830

Frequently Asked Questions

What is the IUPAC name of [5-[2-(phosphanylmethyl)-2-adamantyl]-3,4-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]methyl-dipyridin-2-ylphosphane?
The IUPAC name of [5-[2-(phosphanylmethyl)-2-adamantyl]-3,4-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]methyl-dipyridin-2-ylphosphane (CID 176525869) is [5-[2-(phosphanylmethyl)-2-adamantyl]-3,4-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]methyl-dipyridin-2-ylphosphane.
What is the SMILES notation for [5-[2-(phosphanylmethyl)-2-adamantyl]-3,4-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]methyl-dipyridin-2-ylphosphane?
The canonical SMILES for [5-[2-(phosphanylmethyl)-2-adamantyl]-3,4-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]methyl-dipyridin-2-ylphosphane is C[Si](C)(C)C1=C(C2(CP)C3CC4CC(C3)CC2C4)C(CP(c2ccccn2)c2ccccn2)=CC1[Si](C)(C)C.
What is the InChIKey of [5-[2-(phosphanylmethyl)-2-adamantyl]-3,4-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]methyl-dipyridin-2-ylphosphane?
The InChIKey is KPLKMXUBMCFRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2P2Si2/c1-38(2,3)28-20-25(21-37(29-11-7-9-13-34-29)30-12-8-10-14-35-30)31(32(28)39(4,5)6)33(22-36)26-16-23-15-24(18-26)19-27(33)17-23/h7-14,20,23-24,26-28H,15-19,21-22,36H2,1-6H3.
What are the key properties of [5-[2-(phosphanylmethyl)-2-adamantyl]-3,4-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]methyl-dipyridin-2-ylphosphane?
[5-[2-(phosphanylmethyl)-2-adamantyl]-3,4-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]methyl-dipyridin-2-ylphosphane has a molecular weight of 590.88 g/mol, XLogP of 8.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(phosphanylmethyl)-2-adamantyl]-3,4-bis(trimethylsilyl)cyclopenta-1,4-dien-1-yl]methyl-dipyridin-2-ylphosphane is sourced from PubChem (CID 176525869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).