[2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-tert-butyl-oxophosphanium;cyclopentane;iron

C32H49FeOP2+ — CID 162302603

IUPAC[2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-tert-butyl-oxophosphanium;cyclopentane;iron
SMILESC1CCCC1.Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@H](C)C2CCCC2[P+](=O)C(C)(C)C)c1.[Fe]
InChIInChI=1S/C27H39OP2.C5H10.Fe/c1-18-12-19(2)15-23(14-18)29(24-16-20(3)13-21(4)17-24)22(5)25-10-9-11-26(25)30(28)27(6,7)8;1-2-4-5-3-1;/h12-17,22,25-26H,9-11H2,1-8H3;1-5H2;/q+1;;/t22-,25?,26?;;/m1../s1
InChIKeyZCPYOBXZAQVZSA-XLUUZVEZSA-N
MW567.54 g/mol
LogP9.48
Rot. Bonds5

About [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-tert-butyl-oxophosphanium;cyclopentane;iron

[2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-tert-butyl-oxophosphanium;cyclopentane;iron (PubChem CID 162302603) has the molecular formula C32H49FeOP2+ and a molecular weight of 567.54 g/mol. Its IUPAC name is [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-tert-butyl-oxophosphanium;cyclopentane;iron.

Molecular Properties

Compound Name[2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-tert-butyl-oxophosphanium;cyclopentane;iron
PubChem CID162302603
Molecular FormulaC32H49FeOP2+
Molecular Weight567.54 g/mol
Exact Mass567.26
IUPAC Name[2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-tert-butyl-oxophosphanium;cyclopentane;iron
SMILESC1CCCC1.Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@H](C)C2CCCC2[P+](=O)C(C)(C)C)c1.[Fe]
InChIInChI=1S/C27H39OP2.C5H10.Fe/c1-18-12-19(2)15-23(14-18)29(24-16-20(3)13-21(4)17-24)22(5)25-10-9-11-26(25)30(28)27(6,7)8;1-2-4-5-3-1;/h12-17,22,25-26H,9-11H2,1-8H3;1-5H2;/q+1;;/t22-,25?,26?;;/m1../s1
InChIKeyZCPYOBXZAQVZSA-XLUUZVEZSA-N
XLogP9.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.54
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-tert-butyl-oxophosphanium;cyclopentane;iron?
The IUPAC name of [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-tert-butyl-oxophosphanium;cyclopentane;iron (CID 162302603) is [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-tert-butyl-oxophosphanium;cyclopentane;iron.
What is the SMILES notation for [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-tert-butyl-oxophosphanium;cyclopentane;iron?
The canonical SMILES for [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-tert-butyl-oxophosphanium;cyclopentane;iron is C1CCCC1.Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@H](C)C2CCCC2[P+](=O)C(C)(C)C)c1.[Fe].
What is the InChIKey of [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-tert-butyl-oxophosphanium;cyclopentane;iron?
The InChIKey is ZCPYOBXZAQVZSA-XLUUZVEZSA-N. The full InChI is InChI=1S/C27H39OP2.C5H10.Fe/c1-18-12-19(2)15-23(14-18)29(24-16-20(3)13-21(4)17-24)22(5)25-10-9-11-26(25)30(28)27(6,7)8;1-2-4-5-3-1;/h12-17,22,25-26H,9-11H2,1-8H3;1-5H2;/q+1;;/t22-,25?,26?;;/m1../s1.
What are the key properties of [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-tert-butyl-oxophosphanium;cyclopentane;iron?
[2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-tert-butyl-oxophosphanium;cyclopentane;iron has a molecular weight of 567.54 g/mol, XLogP of 9.48, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-tert-butyl-oxophosphanium;cyclopentane;iron is sourced from PubChem (CID 162302603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).