1-(3-bromo-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron

C26H27BrFeNP-6 — CID 87629632

IUPAC1-(3-bromo-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron
SMILESCC([c-]1ccc(Br)c1P(c1ccccc1)c1ccccc1)N(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C21H22BrNP.C5H5.Fe/c1-16(23(2)3)19-14-15-20(22)21(19)24(17-10-6-4-7-11-17)18-12-8-5-9-13-18;1-2-4-5-3-1;/h4-16H,1-3H3;1-5H;/q-1;-5;
InChIKeyNZIXTUWOWPPETO-UHFFFAOYSA-N
MW520.23 g/mol
LogP5.95
Rot. Bonds5

About 1-(3-bromo-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron

1-(3-bromo-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron (PubChem CID 87629632) has the molecular formula C26H27BrFeNP-6 and a molecular weight of 520.23 g/mol. Its IUPAC name is 1-(3-bromo-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron.

Molecular Properties

Compound Name1-(3-bromo-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron
PubChem CID87629632
Molecular FormulaC26H27BrFeNP-6
Molecular Weight520.23 g/mol
Exact Mass519.04
IUPAC Name1-(3-bromo-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron
SMILESCC([c-]1ccc(Br)c1P(c1ccccc1)c1ccccc1)N(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C21H22BrNP.C5H5.Fe/c1-16(23(2)3)19-14-15-20(22)21(19)24(17-10-6-4-7-11-17)18-12-8-5-9-13-18;1-2-4-5-3-1;/h4-16H,1-3H3;1-5H;/q-1;-5;
InChIKeyNZIXTUWOWPPETO-UHFFFAOYSA-N
XLogP5.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.23
LogP ≤ 55.95
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron?
The IUPAC name of 1-(3-bromo-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron (CID 87629632) is 1-(3-bromo-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron.
What is the SMILES notation for 1-(3-bromo-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron?
The canonical SMILES for 1-(3-bromo-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron is CC([c-]1ccc(Br)c1P(c1ccccc1)c1ccccc1)N(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of 1-(3-bromo-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron?
The InChIKey is NZIXTUWOWPPETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNP.C5H5.Fe/c1-16(23(2)3)19-14-15-20(22)21(19)24(17-10-6-4-7-11-17)18-12-8-5-9-13-18;1-2-4-5-3-1;/h4-16H,1-3H3;1-5H;/q-1;-5;.
What are the key properties of 1-(3-bromo-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron?
1-(3-bromo-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron has a molecular weight of 520.23 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron is sourced from PubChem (CID 87629632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).