1-[2-bis(4-methylphenyl)phosphanylcyclopentyl]ethyl-ditert-butylphosphane;cyclopentane;iron

C34H54FeP2 — CID 162287013

IUPAC1-[2-bis(4-methylphenyl)phosphanylcyclopentyl]ethyl-ditert-butylphosphane;cyclopentane;iron
SMILESC1CCCC1.Cc1ccc(P(c2ccc(C)cc2)C2CCCC2C(C)P(C(C)(C)C)C(C)(C)C)cc1.[Fe]
InChIInChI=1S/C29H44P2.C5H10.Fe/c1-21-13-17-24(18-14-21)30(25-19-15-22(2)16-20-25)27-12-10-11-26(27)23(3)31(28(4,5)6)29(7,8)9;1-2-4-5-3-1;/h13-20,23,26-27H,10-12H2,1-9H3;1-5H2;
InChIKeyPAMCCODGFDJRFG-UHFFFAOYSA-N
MW580.60 g/mol
LogP10.32
Rot. Bonds5

About 1-[2-bis(4-methylphenyl)phosphanylcyclopentyl]ethyl-ditert-butylphosphane;cyclopentane;iron

1-[2-bis(4-methylphenyl)phosphanylcyclopentyl]ethyl-ditert-butylphosphane;cyclopentane;iron (PubChem CID 162287013) has the molecular formula C34H54FeP2 and a molecular weight of 580.60 g/mol. Its IUPAC name is 1-[2-bis(4-methylphenyl)phosphanylcyclopentyl]ethyl-ditert-butylphosphane;cyclopentane;iron.

Molecular Properties

Compound Name1-[2-bis(4-methylphenyl)phosphanylcyclopentyl]ethyl-ditert-butylphosphane;cyclopentane;iron
PubChem CID162287013
Molecular FormulaC34H54FeP2
Molecular Weight580.60 g/mol
Exact Mass580.31
IUPAC Name1-[2-bis(4-methylphenyl)phosphanylcyclopentyl]ethyl-ditert-butylphosphane;cyclopentane;iron
SMILESC1CCCC1.Cc1ccc(P(c2ccc(C)cc2)C2CCCC2C(C)P(C(C)(C)C)C(C)(C)C)cc1.[Fe]
InChIInChI=1S/C29H44P2.C5H10.Fe/c1-21-13-17-24(18-14-21)30(25-19-15-22(2)16-20-25)27-12-10-11-26(27)23(3)31(28(4,5)6)29(7,8)9;1-2-4-5-3-1;/h13-20,23,26-27H,10-12H2,1-9H3;1-5H2;
InChIKeyPAMCCODGFDJRFG-UHFFFAOYSA-N
XLogP10.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.60
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-[2-bis(4-methylphenyl)phosphanylcyclopentyl]ethyl-ditert-butylphosphane;cyclopentane;iron?
The IUPAC name of 1-[2-bis(4-methylphenyl)phosphanylcyclopentyl]ethyl-ditert-butylphosphane;cyclopentane;iron (CID 162287013) is 1-[2-bis(4-methylphenyl)phosphanylcyclopentyl]ethyl-ditert-butylphosphane;cyclopentane;iron.
What is the SMILES notation for 1-[2-bis(4-methylphenyl)phosphanylcyclopentyl]ethyl-ditert-butylphosphane;cyclopentane;iron?
The canonical SMILES for 1-[2-bis(4-methylphenyl)phosphanylcyclopentyl]ethyl-ditert-butylphosphane;cyclopentane;iron is C1CCCC1.Cc1ccc(P(c2ccc(C)cc2)C2CCCC2C(C)P(C(C)(C)C)C(C)(C)C)cc1.[Fe].
What is the InChIKey of 1-[2-bis(4-methylphenyl)phosphanylcyclopentyl]ethyl-ditert-butylphosphane;cyclopentane;iron?
The InChIKey is PAMCCODGFDJRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44P2.C5H10.Fe/c1-21-13-17-24(18-14-21)30(25-19-15-22(2)16-20-25)27-12-10-11-26(27)23(3)31(28(4,5)6)29(7,8)9;1-2-4-5-3-1;/h13-20,23,26-27H,10-12H2,1-9H3;1-5H2;.
What are the key properties of 1-[2-bis(4-methylphenyl)phosphanylcyclopentyl]ethyl-ditert-butylphosphane;cyclopentane;iron?
1-[2-bis(4-methylphenyl)phosphanylcyclopentyl]ethyl-ditert-butylphosphane;cyclopentane;iron has a molecular weight of 580.60 g/mol, XLogP of 10.32, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bis(4-methylphenyl)phosphanylcyclopentyl]ethyl-ditert-butylphosphane;cyclopentane;iron is sourced from PubChem (CID 162287013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).