[1-[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4-tert-butylcyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane

C29H50N4P2 — CID 158140545

IUPAC[1-[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4-tert-butylcyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane
SMILESCC(C)(C)C1=CC(C23CC4CC(CC(C4)C2CP)C3)=C(C(P)(C2NCCCN2)C2NCCCN2)C1
InChIInChI=1S/C29H50N4P2/c1-27(2,3)21-13-22(28-15-18-10-19(16-28)12-20(11-18)24(28)17-34)23(14-21)29(35,25-30-6-4-7-31-25)26-32-8-5-9-33-26/h13,18-20,24-26,30-33H,4-12,14-17,34-35H2,1-3H3
InChIKeyAPADWMIAXXHVGF-UHFFFAOYSA-N
MW516.70 g/mol
LogP4.41
Rot. Bonds5

About [1-[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4-tert-butylcyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane

[1-[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4-tert-butylcyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane (PubChem CID 158140545) has the molecular formula C29H50N4P2 and a molecular weight of 516.70 g/mol. Its IUPAC name is [1-[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4-tert-butylcyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane.

Molecular Properties

Compound Name[1-[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4-tert-butylcyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane
PubChem CID158140545
Molecular FormulaC29H50N4P2
Molecular Weight516.70 g/mol
Exact Mass516.35
IUPAC Name[1-[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4-tert-butylcyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane
SMILESCC(C)(C)C1=CC(C23CC4CC(CC(C4)C2CP)C3)=C(C(P)(C2NCCCN2)C2NCCCN2)C1
InChIInChI=1S/C29H50N4P2/c1-27(2,3)21-13-22(28-15-18-10-19(16-28)12-20(11-18)24(28)17-34)23(14-21)29(35,25-30-6-4-7-31-25)26-32-8-5-9-33-26/h13,18-20,24-26,30-33H,4-12,14-17,34-35H2,1-3H3
InChIKeyAPADWMIAXXHVGF-UHFFFAOYSA-N
XLogP4.41
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.70
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[5-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-3-cyclohexa-2,4-dien-1-ylidenecyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane
CID 157123584
[1-[2-[phosphanyl-di(pyrazin-2-yl)methyl]-4-trimethylsilylcyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane
CID 157451346
[1-[4-tert-butyl-2-[phosphanyl(dipyridin-2-yl)methyl]phenyl]-2-adamantyl]methylphosphane
CID 87343545
bis(1-adamantyl)-[[4-tert-butyl-2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane
CID 161237191
[1-[3-cyclohexa-2,4-dien-1-ylidene-5-[phosphanyl-di(pyrrolidin-3-yl)methyl]cyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane
CID 161373922
bis(1-adamantyl)-[[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane
CID 140667851
bis(2-methylphenyl)-[[5-(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl]phosphane
CID 87241816
[1-[3-cyclohexa-2,4-dien-1-ylidene-5-[phosphanyl-di(piperidin-3-yl)methyl]cyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane;cyclopenta-1,3-diene;iron(2+)
CID 162049847
[1-[4,5-diphenyl-2-[phosphanyl-bis(1H-pyrrol-3-yl)methyl]cyclopenta-1,3-dien-1-yl]-2-adamantyl]methylphosphane
CID 158941198
[4,5-bis(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl-dipyridin-2-ylphosphane
CID 87343471
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
2-(1-adamantyl)butan-2-ylphosphane
CID 166806637

Frequently Asked Questions

What is the IUPAC name of [1-[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4-tert-butylcyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane?
The IUPAC name of [1-[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4-tert-butylcyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane (CID 158140545) is [1-[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4-tert-butylcyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane.
What is the SMILES notation for [1-[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4-tert-butylcyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane?
The canonical SMILES for [1-[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4-tert-butylcyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane is CC(C)(C)C1=CC(C23CC4CC(CC(C4)C2CP)C3)=C(C(P)(C2NCCCN2)C2NCCCN2)C1.
What is the InChIKey of [1-[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4-tert-butylcyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane?
The InChIKey is APADWMIAXXHVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N4P2/c1-27(2,3)21-13-22(28-15-18-10-19(16-28)12-20(11-18)24(28)17-34)23(14-21)29(35,25-30-6-4-7-31-25)26-32-8-5-9-33-26/h13,18-20,24-26,30-33H,4-12,14-17,34-35H2,1-3H3.
What are the key properties of [1-[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4-tert-butylcyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane?
[1-[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4-tert-butylcyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane has a molecular weight of 516.70 g/mol, XLogP of 4.41, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4-tert-butylcyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane is sourced from PubChem (CID 158140545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).