1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron

C29H35BrFeNPSi-6 — CID 87634571

IUPAC1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron
SMILESCC([c-]1c(P(c2ccccc2)c2ccccc2)cc([Si](C)(C)C)c1Br)N(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C24H30BrNPSi.C5H5.Fe/c1-18(26(2)3)23-21(17-22(24(23)25)28(4,5)6)27(19-13-9-7-10-14-19)20-15-11-8-12-16-20;1-2-4-5-3-1;/h7-18H,1-6H3;1-5H;/q-1;-5;
InChIKeyBDGZNPHBTDOHPO-UHFFFAOYSA-N
MW592.42 g/mol
LogP6.50
Rot. Bonds6

About 1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron

1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron (PubChem CID 87634571) has the molecular formula C29H35BrFeNPSi-6 and a molecular weight of 592.42 g/mol. Its IUPAC name is 1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron.

Molecular Properties

Compound Name1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron
PubChem CID87634571
Molecular FormulaC29H35BrFeNPSi-6
Molecular Weight592.42 g/mol
Exact Mass591.08
IUPAC Name1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron
SMILESCC([c-]1c(P(c2ccccc2)c2ccccc2)cc([Si](C)(C)C)c1Br)N(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C24H30BrNPSi.C5H5.Fe/c1-18(26(2)3)23-21(17-22(24(23)25)28(4,5)6)27(19-13-9-7-10-14-19)20-15-11-8-12-16-20;1-2-4-5-3-1;/h7-18H,1-6H3;1-5H;/q-1;-5;
InChIKeyBDGZNPHBTDOHPO-UHFFFAOYSA-N
XLogP6.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.42
LogP ≤ 56.50
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

cyclopentane;1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron
CID 11984882
cyclopentane;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron
CID 87188491
cyclopentane;(1R)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron
CID 87244939
1-(2-bromo-3-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron
CID 87395960
1-(3-bromo-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron
CID 87629632
cyclopentane;1-(2-diphenylphosphanyl-3-methylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron
CID 87632818
1-(2-bromo-5-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron
CID 87633394
cyclopentane;2-diphenylphosphanyl-N,N-diethyl-3-trimethylsilylcyclopenta-2,4-dien-1-amine;iron
CID 87635116
cyclopentane;1-(2-diphenylphosphanyl-4-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron
CID 87635434
bromocyclopentane;(1R)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron
CID 88153811
cyclopentane;1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylpropan-1-amine;iron
CID 88338193
cyclopenta-1,3-diene;1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron
CID 21944355

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron?
The IUPAC name of 1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron (CID 87634571) is 1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron.
What is the SMILES notation for 1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron?
The canonical SMILES for 1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron is CC([c-]1c(P(c2ccccc2)c2ccccc2)cc([Si](C)(C)C)c1Br)N(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of 1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron?
The InChIKey is BDGZNPHBTDOHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrNPSi.C5H5.Fe/c1-18(26(2)3)23-21(17-22(24(23)25)28(4,5)6)27(19-13-9-7-10-14-19)20-15-11-8-12-16-20;1-2-4-5-3-1;/h7-18H,1-6H3;1-5H;/q-1;-5;.
What are the key properties of 1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron?
1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron has a molecular weight of 592.42 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-diphenylphosphanyl-3-trimethylsilylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;cyclopentane;iron is sourced from PubChem (CID 87634571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).