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

C36H52FeN2P2Si2 — CID 158924895

IUPACcyclopenta-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
SMILESC[Si](C)(C)c1cc(C(P)(c2cc[nH]c2)c2cc[nH]c2)c(C23CC4CC(CC(C4)C2CP)C3)[c-]1[Si](C)(C)C.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C31H47N2P2Si2.C5H5.Fe/c1-36(2,3)27-14-25(31(35,23-7-9-32-17-23)24-8-10-33-18-24)28(29(27)37(4,5)6)30-15-20-11-21(16-30)13-22(12-20)26(30)19-34;1-2-4-5-3-1;/h7-10,14,17-18,20-22,26,32-33H,11-13,15-16,19,34-35H2,1-6H3;1-5H;/q2*-1;+2
InChIKeyJIHSCCBWTNWDLB-UHFFFAOYSA-N
MW686.79 g/mol
LogP8.29
Rot. Bonds7

About 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

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 (PubChem CID 158924895) has the molecular formula C36H52FeN2P2Si2 and a molecular weight of 686.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyclopenta-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
PubChem CID158924895
Molecular FormulaC36H52FeN2P2Si2
Molecular Weight686.79 g/mol
Exact Mass686.25
IUPAC Namecyclopenta-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
SMILESC[Si](C)(C)c1cc(C(P)(c2cc[nH]c2)c2cc[nH]c2)c(C23CC4CC(CC(C4)C2CP)C3)[c-]1[Si](C)(C)C.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C31H47N2P2Si2.C5H5.Fe/c1-36(2,3)27-14-25(31(35,23-7-9-32-17-23)24-8-10-33-18-24)28(29(27)37(4,5)6)30-15-20-11-21(16-30)13-22(12-20)26(30)19-34;1-2-4-5-3-1;/h7-10,14,17-18,20-22,26,32-33H,11-13,15-16,19,34-35H2,1-6H3;1-5H;/q2*-1;+2
InChIKeyJIHSCCBWTNWDLB-UHFFFAOYSA-N
XLogP8.29
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.79
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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-[4,5-diphenyl-2-[phosphanyl-bis(1H-pyrrol-3-yl)methyl]cyclopenta-1,3-dien-1-yl]-2-adamantyl]methylphosphane
CID 158941198
[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
[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
[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-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4-tert-butylcyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane
CID 158140545
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
[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-[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-[1-adamantyl-[3-(trifluoromethyl)phenyl]methyl]adamantane
CID 10598645
N-[(1S)-1-(1-adamantyl)ethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 7484677

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[Si](C)(C)c1cc(C(P)(c2cc[nH]c2)c2cc[nH]c2)c(C23CC4CC(CC(C4)C2CP)C3)[c-]1[Si](C)(C)C.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of 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?
The InChIKey is JIHSCCBWTNWDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N2P2Si2.C5H5.Fe/c1-36(2,3)27-14-25(31(35,23-7-9-32-17-23)24-8-10-33-18-24)28(29(27)37(4,5)6)30-15-20-11-21(16-30)13-22(12-20)26(30)19-34;1-2-4-5-3-1;/h7-10,14,17-18,20-22,26,32-33H,11-13,15-16,19,34-35H2,1-6H3;1-5H;/q2*-1;+2.
What are the key properties of 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?
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 has a molecular weight of 686.79 g/mol, XLogP of 8.29, 7 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158924895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).