cyclopentane;(1R)-N-diphenylphosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-[(1R)-1-phenylethyl]ethanamine;iron

C44H41FeNP2-6 — CID 87708660

IUPACcyclopentane;(1R)-N-diphenylphosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-[(1R)-1-phenylethyl]ethanamine;iron
SMILESC[C@H](c1ccccc1)N([C@H](C)[c-]1cccc1P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C39H36NP2.C5H5.Fe/c1-31(33-19-8-3-9-20-33)40(42(36-25-14-6-15-26-36)37-27-16-7-17-28-37)32(2)38-29-18-30-39(38)41(34-21-10-4-11-22-34)35-23-12-5-13-24-35;1-2-4-5-3-1;/h3-32H,1-2H3;1-5H;/q-1;-5;/t31-,32-;;/m1../s1
InChIKeyTTXJLPLDFCTKRL-YIECZYFASA-N
MW701.61 g/mol
LogP9.74
Rot. Bonds10

About cyclopentane;(1R)-N-diphenylphosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-[(1R)-1-phenylethyl]ethanamine;iron

cyclopentane;(1R)-N-diphenylphosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-[(1R)-1-phenylethyl]ethanamine;iron (PubChem CID 87708660) has the molecular formula C44H41FeNP2-6 and a molecular weight of 701.61 g/mol. Its IUPAC name is cyclopentane;(1R)-N-diphenylphosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-[(1R)-1-phenylethyl]ethanamine;iron.

Molecular Properties

Compound Namecyclopentane;(1R)-N-diphenylphosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-[(1R)-1-phenylethyl]ethanamine;iron
PubChem CID87708660
Molecular FormulaC44H41FeNP2-6
Molecular Weight701.61 g/mol
Exact Mass701.21
IUPAC Namecyclopentane;(1R)-N-diphenylphosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-[(1R)-1-phenylethyl]ethanamine;iron
SMILESC[C@H](c1ccccc1)N([C@H](C)[c-]1cccc1P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C39H36NP2.C5H5.Fe/c1-31(33-19-8-3-9-20-33)40(42(36-25-14-6-15-26-36)37-27-16-7-17-28-37)32(2)38-29-18-30-39(38)41(34-21-10-4-11-22-34)35-23-12-5-13-24-35;1-2-4-5-3-1;/h3-32H,1-2H3;1-5H;/q-1;-5;/t31-,32-;;/m1../s1
InChIKeyTTXJLPLDFCTKRL-YIECZYFASA-N
XLogP9.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.61
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

cyclopenta-1,3-diene;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron(2+)
CID 131726978
cyclopentane;(1R)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-ethylethanamine;iron
CID 87948416
(1R)-N-benzyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethanamine;cyclopentane;iron
CID 87708507
cyclopentane;N-[(1R)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]-2,2-dimethylpropan-1-amine;iron
CID 87708681
cyclopentane;dicyclohexyl-[1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron
CID 87113937
cyclopenta-1,3-dien-1-yl(diphenyl)phosphane;(1R)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron(2+)
CID 71311283
cyclopentane;2-diphenylphosphanyl-N,N-dimethylcyclopenta-2,4-dien-1-amine;iron
CID 87353736
cyclopentane;(5-ethylcyclopenta-1,3-dien-1-yl)-diphenylphosphane;iron
CID 88769962
(1S)-N,N-bis(diphenylphosphanyl)-1-phenylethanamine
CID 11225572
(1R)-1-phenyl-N,N-bis[(1R)-1-phenylethyl]ethanamine;(1S)-1-phenyl-N,N-bis[(1S)-1-phenylethyl]ethanamine
CID 139197887
(1S)-N-diphenylphosphanyl-1-phenyl-N-[(1S)-1-pyridin-2-ylethyl]ethanamine
CID 102294880
cyclopentane;ditert-butyl-[1-[2-[methyl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-yl]ethyl]phosphane;iron
CID 87295938

Frequently Asked Questions

What is the IUPAC name of cyclopentane;(1R)-N-diphenylphosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-[(1R)-1-phenylethyl]ethanamine;iron?
The IUPAC name of cyclopentane;(1R)-N-diphenylphosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-[(1R)-1-phenylethyl]ethanamine;iron (CID 87708660) is cyclopentane;(1R)-N-diphenylphosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-[(1R)-1-phenylethyl]ethanamine;iron.
What is the SMILES notation for cyclopentane;(1R)-N-diphenylphosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-[(1R)-1-phenylethyl]ethanamine;iron?
The canonical SMILES for cyclopentane;(1R)-N-diphenylphosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-[(1R)-1-phenylethyl]ethanamine;iron is C[C@H](c1ccccc1)N([C@H](C)[c-]1cccc1P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of cyclopentane;(1R)-N-diphenylphosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-[(1R)-1-phenylethyl]ethanamine;iron?
The InChIKey is TTXJLPLDFCTKRL-YIECZYFASA-N. The full InChI is InChI=1S/C39H36NP2.C5H5.Fe/c1-31(33-19-8-3-9-20-33)40(42(36-25-14-6-15-26-36)37-27-16-7-17-28-37)32(2)38-29-18-30-39(38)41(34-21-10-4-11-22-34)35-23-12-5-13-24-35;1-2-4-5-3-1;/h3-32H,1-2H3;1-5H;/q-1;-5;/t31-,32-;;/m1../s1.
What are the key properties of cyclopentane;(1R)-N-diphenylphosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-[(1R)-1-phenylethyl]ethanamine;iron?
cyclopentane;(1R)-N-diphenylphosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-[(1R)-1-phenylethyl]ethanamine;iron has a molecular weight of 701.61 g/mol, XLogP of 9.74, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;(1R)-N-diphenylphosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-[(1R)-1-phenylethyl]ethanamine;iron is sourced from PubChem (CID 87708660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).