[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+)

C38H52FeN2P2 — CID 162049847

IUPAC[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+)
SMILESPCC1C2CC3CC(C2)CC1(C1=CC(=C2C=CC=C[CH-]2)C=C1C(P)(C1CCCNC1)C1CCCNC1)C3.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C33H47N2P2.C5H5.Fe/c36-21-31-26-13-22-12-23(14-26)18-32(31,17-22)29-15-25(24-6-2-1-3-7-24)16-30(29)33(37,27-8-4-10-34-19-27)28-9-5-11-35-20-28;1-2-4-5-3-1;/h1-3,6-7,15-16,22-23,26-28,31,34-35H,4-5,8-14,17-21,36-37H2;1-5H;/q2*-1;+2
InChIKeyYYKCRTKYVUOGPR-UHFFFAOYSA-N
MW654.64 g/mol
LogP7.81
Rot. Bonds5

About [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+)

[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+) (PubChem CID 162049847) has the molecular formula C38H52FeN2P2 and a molecular weight of 654.64 g/mol. Its IUPAC name is [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+).

Molecular Properties

Compound Name[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+)
PubChem CID162049847
Molecular FormulaC38H52FeN2P2
Molecular Weight654.64 g/mol
Exact Mass654.30
IUPAC Name[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+)
SMILESPCC1C2CC3CC(C2)CC1(C1=CC(=C2C=CC=C[CH-]2)C=C1C(P)(C1CCCNC1)C1CCCNC1)C3.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C33H47N2P2.C5H5.Fe/c36-21-31-26-13-22-12-23(14-26)18-32(31,17-22)29-15-25(24-6-2-1-3-7-24)16-30(29)33(37,27-8-4-10-34-19-27)28-9-5-11-35-20-28;1-2-4-5-3-1;/h1-3,6-7,15-16,22-23,26-28,31,34-35H,4-5,8-14,17-21,36-37H2;1-5H;/q2*-1;+2
InChIKeyYYKCRTKYVUOGPR-UHFFFAOYSA-N
XLogP7.81
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.64
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[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
[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
cyclopenta-1,3-diene;ditert-butyl-[[3-cyclohexa-2,4-dien-1-ylidene-5-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+)
CID 158893056
[1-[4-tert-butyl-2-[phosphanyl(dipyridin-2-yl)methyl]phenyl]-2-adamantyl]methylphosphane
CID 87343545
[1-[2-[phosphanyl-di(pyrazin-2-yl)methyl]-4-trimethylsilylcyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane
CID 157451346
3-(2-fluoro-1-phenylpropan-2-yl)piperidine
CID 83853692
1-piperidin-3-yl-1-pyridin-3-ylethanol
CID 63585901
bis(2-methylphenyl)-[[5-(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl]phosphane
CID 87241816
(3R)-3-tert-butylpiperidine
CID 59772800
3-(2-fluoro-1-methoxypropan-2-yl)piperidine
CID 112564846
1-(4-tert-butylphenyl)-1-piperidin-3-ylethanol
CID 63586623
3-(1,1-difluoropropyl)piperidine;hydrochloride
CID 115058466

Frequently Asked Questions

What is the IUPAC name of [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+)?
The IUPAC name of [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) is [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+).
What is the SMILES notation for [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+)?
The canonical SMILES for [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+) is PCC1C2CC3CC(C2)CC1(C1=CC(=C2C=CC=C[CH-]2)C=C1C(P)(C1CCCNC1)C1CCCNC1)C3.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of [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+)?
The InChIKey is YYKCRTKYVUOGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N2P2.C5H5.Fe/c36-21-31-26-13-22-12-23(14-26)18-32(31,17-22)29-15-25(24-6-2-1-3-7-24)16-30(29)33(37,27-8-4-10-34-19-27)28-9-5-11-35-20-28;1-2-4-5-3-1;/h1-3,6-7,15-16,22-23,26-28,31,34-35H,4-5,8-14,17-21,36-37H2;1-5H;/q2*-1;+2.
What are the key properties of [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+)?
[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+) has a molecular weight of 654.64 g/mol, XLogP of 7.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [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+) is sourced from PubChem (CID 162049847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).