bis(1-adamantyl)-[[4,5-diphenyl-2-[phosphanyl-di(pyrrolidin-2-yl)methyl]cyclopenta-1,3-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+)

C52H66FeN2P2 — CID 159117950

IUPACbis(1-adamantyl)-[[4,5-diphenyl-2-[phosphanyl-di(pyrrolidin-2-yl)methyl]cyclopenta-1,3-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+)
SMILESPC(c1cc(-c2ccccc2)[c-](-c2ccccc2)c1CP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)(C1CCCN1)C1CCCN1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C47H61N2P2.C5H5.Fe/c50-47(42-13-7-15-48-42,43-14-8-16-49-43)41-23-39(37-9-3-1-4-10-37)44(38-11-5-2-6-12-38)40(41)30-51(45-24-31-17-32(25-45)19-33(18-31)26-45)46-27-34-20-35(28-46)22-36(21-34)29-46;1-2-4-5-3-1;/h1-6,9-12,23,31-36,42-43,48-49H,7-8,13-22,24-30,50H2;1-5H;/q2*-1;+2
InChIKeyKFHYESZOEANBLK-UHFFFAOYSA-N
MW836.91 g/mol
LogP12.64
Rot. Bonds9

About bis(1-adamantyl)-[[4,5-diphenyl-2-[phosphanyl-di(pyrrolidin-2-yl)methyl]cyclopenta-1,3-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+)

bis(1-adamantyl)-[[4,5-diphenyl-2-[phosphanyl-di(pyrrolidin-2-yl)methyl]cyclopenta-1,3-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+) (PubChem CID 159117950) has the molecular formula C52H66FeN2P2 and a molecular weight of 836.91 g/mol. Its IUPAC name is bis(1-adamantyl)-[[4,5-diphenyl-2-[phosphanyl-di(pyrrolidin-2-yl)methyl]cyclopenta-1,3-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

Compound Namebis(1-adamantyl)-[[4,5-diphenyl-2-[phosphanyl-di(pyrrolidin-2-yl)methyl]cyclopenta-1,3-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+)
PubChem CID159117950
Molecular FormulaC52H66FeN2P2
Molecular Weight836.91 g/mol
Exact Mass836.41
IUPAC Namebis(1-adamantyl)-[[4,5-diphenyl-2-[phosphanyl-di(pyrrolidin-2-yl)methyl]cyclopenta-1,3-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+)
SMILESPC(c1cc(-c2ccccc2)[c-](-c2ccccc2)c1CP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)(C1CCCN1)C1CCCN1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C47H61N2P2.C5H5.Fe/c50-47(42-13-7-15-48-42,43-14-8-16-49-43)41-23-39(37-9-3-1-4-10-37)44(38-11-5-2-6-12-38)40(41)30-51(45-24-31-17-32(25-45)19-33(18-31)26-45)46-27-34-20-35(28-46)22-36(21-34)29-46;1-2-4-5-3-1;/h1-6,9-12,23,31-36,42-43,48-49H,7-8,13-22,24-30,50H2;1-5H;/q2*-1;+2
InChIKeyKFHYESZOEANBLK-UHFFFAOYSA-N
XLogP12.64
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.91
LogP ≤ 512.64
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'}

Analyze bis(1-adamantyl)-[[4,5-diphenyl-2-[phosphanyl-di(pyrrolidin-2-yl)methyl]cyclopenta-1,3-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+) with MolForge

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Related Compounds

bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-3,4-diphenylcyclopenta-1,4-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+)
CID 162128924
bis(1-adamantyl)-[[2-[phosphanyl-di(pyrrolidin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane
CID 140667836
bis(1-adamantyl)-[[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane
CID 140667851
bis(3,5-diphenylphenyl)-[(2R)-pyrrolidin-2-yl]methanol
CID 59628921
bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane
CID 87463484
dinaphthalen-2-yl-[(2S)-pyrrolidin-2-yl]methanol
CID 2733810
bis(1-adamantyl)-[[4,5-ditert-butyl-2-[phosphanyl-bis(1H-pyrrol-2-yl)methyl]phenyl]methyl]phosphane
CID 140667827
alpha,alpha-Diphenyl-2-pyrrolidinemethanol borane
CID 19782534
azepan-2-yl(diphenyl)methanamine
CID 69019093
1-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-1-ol
CID 155010547
(1S)-1-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-1-ol
CID 138485227
ditert-butyl-[[2-[phosphanyl-di(piperidin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane
CID 140667826

Frequently Asked Questions

What is the IUPAC name of bis(1-adamantyl)-[[4,5-diphenyl-2-[phosphanyl-di(pyrrolidin-2-yl)methyl]cyclopenta-1,3-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+)?
The IUPAC name of bis(1-adamantyl)-[[4,5-diphenyl-2-[phosphanyl-di(pyrrolidin-2-yl)methyl]cyclopenta-1,3-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+) (CID 159117950) is bis(1-adamantyl)-[[4,5-diphenyl-2-[phosphanyl-di(pyrrolidin-2-yl)methyl]cyclopenta-1,3-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+).
What is the SMILES notation for bis(1-adamantyl)-[[4,5-diphenyl-2-[phosphanyl-di(pyrrolidin-2-yl)methyl]cyclopenta-1,3-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+)?
The canonical SMILES for bis(1-adamantyl)-[[4,5-diphenyl-2-[phosphanyl-di(pyrrolidin-2-yl)methyl]cyclopenta-1,3-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+) is PC(c1cc(-c2ccccc2)[c-](-c2ccccc2)c1CP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)(C1CCCN1)C1CCCN1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of bis(1-adamantyl)-[[4,5-diphenyl-2-[phosphanyl-di(pyrrolidin-2-yl)methyl]cyclopenta-1,3-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+)?
The InChIKey is KFHYESZOEANBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61N2P2.C5H5.Fe/c50-47(42-13-7-15-48-42,43-14-8-16-49-43)41-23-39(37-9-3-1-4-10-37)44(38-11-5-2-6-12-38)40(41)30-51(45-24-31-17-32(25-45)19-33(18-31)26-45)46-27-34-20-35(28-46)22-36(21-34)29-46;1-2-4-5-3-1;/h1-6,9-12,23,31-36,42-43,48-49H,7-8,13-22,24-30,50H2;1-5H;/q2*-1;+2.
What are the key properties of bis(1-adamantyl)-[[4,5-diphenyl-2-[phosphanyl-di(pyrrolidin-2-yl)methyl]cyclopenta-1,3-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+)?
bis(1-adamantyl)-[[4,5-diphenyl-2-[phosphanyl-di(pyrrolidin-2-yl)methyl]cyclopenta-1,3-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 836.91 g/mol, XLogP of 12.64, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl)-[[4,5-diphenyl-2-[phosphanyl-di(pyrrolidin-2-yl)methyl]cyclopenta-1,3-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 159117950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).