cyclopentyl(diphenyl)phosphane;(1S)-1-[3-[(R)-dimethylamino(phenyl)methyl]-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine;iron

C52H50FeN2P2-6 — CID 90102874

IUPACcyclopentyl(diphenyl)phosphane;(1S)-1-[3-[(R)-dimethylamino(phenyl)methyl]-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine;iron
SMILESCN(C)[C@H](c1ccccc1)c1cc[c-]([C@@H](c2ccccc2)N(C)C)c1P(c1ccccc1)c1ccccc1.[Fe].c1ccc(P(c2ccccc2)[c-]2[cH-][cH-][cH-][cH-]2)cc1
InChIInChI=1S/C35H36N2P.C17H14P.Fe/c1-36(2)33(27-17-9-5-10-18-27)31-25-26-32(34(37(3)4)28-19-11-6-12-20-28)35(31)38(29-21-13-7-14-22-29)30-23-15-8-16-24-30;1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;/h5-26,33-34H,1-4H3;1-14H;/q-1;-5;/t33-,34-;;/m1../s1
InChIKeyCQIILOKSMUJDJZ-LRKCTVFQSA-N
MW820.78 g/mol
LogP9.63
Rot. Bonds12

About cyclopentyl(diphenyl)phosphane;(1S)-1-[3-[(R)-dimethylamino(phenyl)methyl]-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine;iron

cyclopentyl(diphenyl)phosphane;(1S)-1-[3-[(R)-dimethylamino(phenyl)methyl]-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine;iron (PubChem CID 90102874) has the molecular formula C52H50FeN2P2-6 and a molecular weight of 820.78 g/mol. Its IUPAC name is cyclopentyl(diphenyl)phosphane;(1S)-1-[3-[(R)-dimethylamino(phenyl)methyl]-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine;iron.

Molecular Properties

Compound Namecyclopentyl(diphenyl)phosphane;(1S)-1-[3-[(R)-dimethylamino(phenyl)methyl]-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine;iron
PubChem CID90102874
Molecular FormulaC52H50FeN2P2-6
Molecular Weight820.78 g/mol
Exact Mass820.28
IUPAC Namecyclopentyl(diphenyl)phosphane;(1S)-1-[3-[(R)-dimethylamino(phenyl)methyl]-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine;iron
SMILESCN(C)[C@H](c1ccccc1)c1cc[c-]([C@@H](c2ccccc2)N(C)C)c1P(c1ccccc1)c1ccccc1.[Fe].c1ccc(P(c2ccccc2)[c-]2[cH-][cH-][cH-][cH-]2)cc1
InChIInChI=1S/C35H36N2P.C17H14P.Fe/c1-36(2)33(27-17-9-5-10-18-27)31-25-26-32(34(37(3)4)28-19-11-6-12-20-28)35(31)38(29-21-13-7-14-22-29)30-23-15-8-16-24-30;1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;/h5-26,33-34H,1-4H3;1-14H;/q-1;-5;/t33-,34-;;/m1../s1
InChIKeyCQIILOKSMUJDJZ-LRKCTVFQSA-N
XLogP9.63
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.78
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2-[dimethylamino(phenyl)methyl]phenyl]-N,N-dimethyl-1-phenylmethanamine
CID 139888809
cyclopentane;1-(3-diethylphosphanyl-2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine;iron
CID 87628773
bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphane;iron;palladium(2+);dihydrochloride
CID 173494216
CID 10942070
CID 10942070
(1R)-1-[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-1,4-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine
CID 89306191
cyclopenta-2,4-dien-1-yl-bis(2-methylphenyl)phosphane;cyclopentyl-bis(2-methylphenyl)phosphane;iron
CID 87186633
cyclopentane;2-diphenylphosphanyl-N,N-dimethylcyclopenta-2,4-dien-1-amine;iron
CID 87353736
cyclopenta-1,3-diene;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron(2+)
CID 131726978
cyclopentane;(1R)-N-diphenylphosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-[(1R)-1-phenylethyl]ethanamine;iron
CID 87708660
N,N-dimethyl-1-(4-methylphenyl)-1-phenylmethanamine
CID 102196523
N-benzhydryl-N-propan-2-ylaniline
CID 174429757
iron dihydride;tetrakis(triphenylphosphane)
CID 172730134

Frequently Asked Questions

What is the IUPAC name of cyclopentyl(diphenyl)phosphane;(1S)-1-[3-[(R)-dimethylamino(phenyl)methyl]-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine;iron?
The IUPAC name of cyclopentyl(diphenyl)phosphane;(1S)-1-[3-[(R)-dimethylamino(phenyl)methyl]-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine;iron (CID 90102874) is cyclopentyl(diphenyl)phosphane;(1S)-1-[3-[(R)-dimethylamino(phenyl)methyl]-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine;iron.
What is the SMILES notation for cyclopentyl(diphenyl)phosphane;(1S)-1-[3-[(R)-dimethylamino(phenyl)methyl]-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine;iron?
The canonical SMILES for cyclopentyl(diphenyl)phosphane;(1S)-1-[3-[(R)-dimethylamino(phenyl)methyl]-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine;iron is CN(C)[C@H](c1ccccc1)c1cc[c-]([C@@H](c2ccccc2)N(C)C)c1P(c1ccccc1)c1ccccc1.[Fe].c1ccc(P(c2ccccc2)[c-]2[cH-][cH-][cH-][cH-]2)cc1.
What is the InChIKey of cyclopentyl(diphenyl)phosphane;(1S)-1-[3-[(R)-dimethylamino(phenyl)methyl]-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine;iron?
The InChIKey is CQIILOKSMUJDJZ-LRKCTVFQSA-N. The full InChI is InChI=1S/C35H36N2P.C17H14P.Fe/c1-36(2)33(27-17-9-5-10-18-27)31-25-26-32(34(37(3)4)28-19-11-6-12-20-28)35(31)38(29-21-13-7-14-22-29)30-23-15-8-16-24-30;1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;/h5-26,33-34H,1-4H3;1-14H;/q-1;-5;/t33-,34-;;/m1../s1.
What are the key properties of cyclopentyl(diphenyl)phosphane;(1S)-1-[3-[(R)-dimethylamino(phenyl)methyl]-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine;iron?
cyclopentyl(diphenyl)phosphane;(1S)-1-[3-[(R)-dimethylamino(phenyl)methyl]-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine;iron has a molecular weight of 820.78 g/mol, XLogP of 9.63, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl(diphenyl)phosphane;(1S)-1-[3-[(R)-dimethylamino(phenyl)methyl]-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine;iron is sourced from PubChem (CID 90102874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).