[1-[4-tert-butyl-2-[phosphanyl(dipyridin-2-yl)methyl]phenyl]-2-adamantyl]methylphosphane

C32H40N2P2 — CID 87343545

IUPAC[1-[4-tert-butyl-2-[phosphanyl(dipyridin-2-yl)methyl]phenyl]-2-adamantyl]methylphosphane
SMILESCC(C)(C)c1ccc(C23CC4CC(CC(C4)C2CP)C3)c(C(P)(c2ccccn2)c2ccccn2)c1
InChIInChI=1S/C32H40N2P2/c1-30(2,3)24-10-11-25(31-18-21-14-22(19-31)16-23(15-21)27(31)20-35)26(17-24)32(36,28-8-4-6-12-33-28)29-9-5-7-13-34-29/h4-13,17,21-23,27H,14-16,18-20,35-36H2,1-3H3
InChIKeyJTZGVISCJAEKEV-UHFFFAOYSA-N
MW514.63 g/mol
LogP7.51
Rot. Bonds5

About [1-[4-tert-butyl-2-[phosphanyl(dipyridin-2-yl)methyl]phenyl]-2-adamantyl]methylphosphane

[1-[4-tert-butyl-2-[phosphanyl(dipyridin-2-yl)methyl]phenyl]-2-adamantyl]methylphosphane (PubChem CID 87343545) has the molecular formula C32H40N2P2 and a molecular weight of 514.63 g/mol. Its IUPAC name is [1-[4-tert-butyl-2-[phosphanyl(dipyridin-2-yl)methyl]phenyl]-2-adamantyl]methylphosphane.

Molecular Properties

Compound Name[1-[4-tert-butyl-2-[phosphanyl(dipyridin-2-yl)methyl]phenyl]-2-adamantyl]methylphosphane
PubChem CID87343545
Molecular FormulaC32H40N2P2
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC Name[1-[4-tert-butyl-2-[phosphanyl(dipyridin-2-yl)methyl]phenyl]-2-adamantyl]methylphosphane
SMILESCC(C)(C)c1ccc(C23CC4CC(CC(C4)C2CP)C3)c(C(P)(c2ccccn2)c2ccccn2)c1
InChIInChI=1S/C32H40N2P2/c1-30(2,3)24-10-11-25(31-18-21-14-22(19-31)16-23(15-21)27(31)20-35)26(17-24)32(36,28-8-4-6-12-33-28)29-9-5-7-13-34-29/h4-13,17,21-23,27H,14-16,18-20,35-36H2,1-3H3
InChIKeyJTZGVISCJAEKEV-UHFFFAOYSA-N
XLogP7.51
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4,5-bis(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl-dipyridin-2-ylphosphane
CID 87343471
bis(2-methylphenyl)-[[5-(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl]phosphane
CID 87241816
[1-[2-[phosphanyl-di(pyrazin-2-yl)methyl]-4-trimethylsilylcyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane
CID 157451346
cyclopenta-1,3-diene;iron(2+);[1-[2-[phosphanyl-bis(1H-pyrrol-3-yl)methyl]-4,5-bis(trimethylsilyl)cyclopenta-1,3-dien-1-yl]-2-adamantyl]methylphosphane
CID 158924895
tert-butylbenzene;1-tert-butylbicyclo[1.1.1]pentane;2-tert-butylpyridine;3-tert-butylpyridine
CID 157069723
[1-[4,5-diphenyl-2-[phosphanyl-bis(1H-pyrrol-3-yl)methyl]cyclopenta-1,3-dien-1-yl]-2-adamantyl]methylphosphane
CID 158941198
bis(1-adamantyl)-[[4-tert-butyl-2-(dipyridin-2-ylphosphanylmethyl)phenyl]methyl]phosphane
CID 87343531
[1-[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4-tert-butylcyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane
CID 158140545
2-(1-adamantylmethyl)pyridine
CID 584969
2-tert-butylpyridine;ethane;methane
CID 143332153
N-(1-adamantyl)-1-pyridin-2-ylmethanimine
CID 585573
2-methyl-1-phenyl-2-pyridin-2-ylpropan-1-ol
CID 11790943

Frequently Asked Questions

What is the IUPAC name of [1-[4-tert-butyl-2-[phosphanyl(dipyridin-2-yl)methyl]phenyl]-2-adamantyl]methylphosphane?
The IUPAC name of [1-[4-tert-butyl-2-[phosphanyl(dipyridin-2-yl)methyl]phenyl]-2-adamantyl]methylphosphane (CID 87343545) is [1-[4-tert-butyl-2-[phosphanyl(dipyridin-2-yl)methyl]phenyl]-2-adamantyl]methylphosphane.
What is the SMILES notation for [1-[4-tert-butyl-2-[phosphanyl(dipyridin-2-yl)methyl]phenyl]-2-adamantyl]methylphosphane?
The canonical SMILES for [1-[4-tert-butyl-2-[phosphanyl(dipyridin-2-yl)methyl]phenyl]-2-adamantyl]methylphosphane is CC(C)(C)c1ccc(C23CC4CC(CC(C4)C2CP)C3)c(C(P)(c2ccccn2)c2ccccn2)c1.
What is the InChIKey of [1-[4-tert-butyl-2-[phosphanyl(dipyridin-2-yl)methyl]phenyl]-2-adamantyl]methylphosphane?
The InChIKey is JTZGVISCJAEKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2P2/c1-30(2,3)24-10-11-25(31-18-21-14-22(19-31)16-23(15-21)27(31)20-35)26(17-24)32(36,28-8-4-6-12-33-28)29-9-5-7-13-34-29/h4-13,17,21-23,27H,14-16,18-20,35-36H2,1-3H3.
What are the key properties of [1-[4-tert-butyl-2-[phosphanyl(dipyridin-2-yl)methyl]phenyl]-2-adamantyl]methylphosphane?
[1-[4-tert-butyl-2-[phosphanyl(dipyridin-2-yl)methyl]phenyl]-2-adamantyl]methylphosphane has a molecular weight of 514.63 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-tert-butyl-2-[phosphanyl(dipyridin-2-yl)methyl]phenyl]-2-adamantyl]methylphosphane is sourced from PubChem (CID 87343545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).