(1R)-N-benzyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethanamine;cyclopentane;iron

C31H30FeNP-6 — CID 87708507

IUPAC(1R)-N-benzyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethanamine;cyclopentane;iron
SMILESC[C@@H](NCc1ccccc1)[c-]1cccc1P(c1ccccc1)c1ccccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C26H25NP.C5H5.Fe/c1-21(27-20-22-12-5-2-6-13-22)25-18-11-19-26(25)28(23-14-7-3-8-15-23)24-16-9-4-10-17-24;1-2-4-5-3-1;/h2-19,21,27H,20H2,1H3;1-5H;/q-1;-5;/t21-;;/m1../s1
InChIKeySPPMROYHKCCSBC-GHVWMZMZSA-N
MW503.41 g/mol
LogP6.42
Rot. Bonds7

About (1R)-N-benzyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethanamine;cyclopentane;iron

(1R)-N-benzyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethanamine;cyclopentane;iron (PubChem CID 87708507) has the molecular formula C31H30FeNP-6 and a molecular weight of 503.41 g/mol. Its IUPAC name is (1R)-N-benzyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethanamine;cyclopentane;iron.

Molecular Properties

Compound Name(1R)-N-benzyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethanamine;cyclopentane;iron
PubChem CID87708507
Molecular FormulaC31H30FeNP-6
Molecular Weight503.41 g/mol
Exact Mass503.15
IUPAC Name(1R)-N-benzyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethanamine;cyclopentane;iron
SMILESC[C@@H](NCc1ccccc1)[c-]1cccc1P(c1ccccc1)c1ccccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C26H25NP.C5H5.Fe/c1-21(27-20-22-12-5-2-6-13-22)25-18-11-19-26(25)28(23-14-7-3-8-15-23)24-16-9-4-10-17-24;1-2-4-5-3-1;/h2-19,21,27H,20H2,1H3;1-5H;/q-1;-5;/t21-;;/m1../s1
InChIKeySPPMROYHKCCSBC-GHVWMZMZSA-N
XLogP6.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.41
LogP ≤ 56.42
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (1R)-N-benzyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethanamine;cyclopentane;iron?
The IUPAC name of (1R)-N-benzyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethanamine;cyclopentane;iron (CID 87708507) is (1R)-N-benzyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethanamine;cyclopentane;iron.
What is the SMILES notation for (1R)-N-benzyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethanamine;cyclopentane;iron?
The canonical SMILES for (1R)-N-benzyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethanamine;cyclopentane;iron is C[C@@H](NCc1ccccc1)[c-]1cccc1P(c1ccccc1)c1ccccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of (1R)-N-benzyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethanamine;cyclopentane;iron?
The InChIKey is SPPMROYHKCCSBC-GHVWMZMZSA-N. The full InChI is InChI=1S/C26H25NP.C5H5.Fe/c1-21(27-20-22-12-5-2-6-13-22)25-18-11-19-26(25)28(23-14-7-3-8-15-23)24-16-9-4-10-17-24;1-2-4-5-3-1;/h2-19,21,27H,20H2,1H3;1-5H;/q-1;-5;/t21-;;/m1../s1.
What are the key properties of (1R)-N-benzyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethanamine;cyclopentane;iron?
(1R)-N-benzyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethanamine;cyclopentane;iron has a molecular weight of 503.41 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-benzyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethanamine;cyclopentane;iron is sourced from PubChem (CID 87708507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).