[2-bis(3,5-ditert-butylphenyl)phosphaniumylphenyl]-(3-tert-butyl-5-methylphenyl)-(3,5-ditert-butylphenyl)phosphanium;dichloroiron

C59H84Cl2FeP2+2 — CID 158178429

IUPAC[2-bis(3,5-ditert-butylphenyl)phosphaniumylphenyl]-(3-tert-butyl-5-methylphenyl)-(3,5-ditert-butylphenyl)phosphanium;dichloroiron
SMILESCc1cc([PH+](c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccccc2[PH+](c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.Cl[Fe]Cl
InChIInChI=1S/C59H82P2.2ClH.Fe/c1-39-27-40(53(2,3)4)32-47(28-39)60(48-33-41(54(5,6)7)29-42(34-48)55(8,9)10)51-25-23-24-26-52(51)61(49-35-43(56(11,12)13)30-44(36-49)57(14,15)16)50-37-45(58(17,18)19)31-46(38-50)59(20,21)22;;;/h23-38H,1-22H3;2*1H;/q;;;+2
InChIKeyQTTOXFZKECLTBQ-UHFFFAOYSA-N
MW982.02 g/mol
LogP15.44
Rot. Bonds6

About [2-bis(3,5-ditert-butylphenyl)phosphaniumylphenyl]-(3-tert-butyl-5-methylphenyl)-(3,5-ditert-butylphenyl)phosphanium;dichloroiron

[2-bis(3,5-ditert-butylphenyl)phosphaniumylphenyl]-(3-tert-butyl-5-methylphenyl)-(3,5-ditert-butylphenyl)phosphanium;dichloroiron (PubChem CID 158178429) has the molecular formula C59H84Cl2FeP2+2 and a molecular weight of 982.02 g/mol. Its IUPAC name is [2-bis(3,5-ditert-butylphenyl)phosphaniumylphenyl]-(3-tert-butyl-5-methylphenyl)-(3,5-ditert-butylphenyl)phosphanium;dichloroiron.

Molecular Properties

Compound Name[2-bis(3,5-ditert-butylphenyl)phosphaniumylphenyl]-(3-tert-butyl-5-methylphenyl)-(3,5-ditert-butylphenyl)phosphanium;dichloroiron
PubChem CID158178429
Molecular FormulaC59H84Cl2FeP2+2
Molecular Weight982.02 g/mol
Exact Mass980.48
IUPAC Name[2-bis(3,5-ditert-butylphenyl)phosphaniumylphenyl]-(3-tert-butyl-5-methylphenyl)-(3,5-ditert-butylphenyl)phosphanium;dichloroiron
SMILESCc1cc([PH+](c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccccc2[PH+](c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.Cl[Fe]Cl
InChIInChI=1S/C59H82P2.2ClH.Fe/c1-39-27-40(53(2,3)4)32-47(28-39)60(48-33-41(54(5,6)7)29-42(34-48)55(8,9)10)51-25-23-24-26-52(51)61(49-35-43(56(11,12)13)30-44(36-49)57(14,15)16)50-37-45(58(17,18)19)31-46(38-50)59(20,21)22;;;/h23-38H,1-22H3;2*1H;/q;;;+2
InChIKeyQTTOXFZKECLTBQ-UHFFFAOYSA-N
XLogP15.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.02
LogP ≤ 515.44
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 [2-bis(3,5-ditert-butylphenyl)phosphaniumylphenyl]-(3-tert-butyl-5-methylphenyl)-(3,5-ditert-butylphenyl)phosphanium;dichloroiron?
The IUPAC name of [2-bis(3,5-ditert-butylphenyl)phosphaniumylphenyl]-(3-tert-butyl-5-methylphenyl)-(3,5-ditert-butylphenyl)phosphanium;dichloroiron (CID 158178429) is [2-bis(3,5-ditert-butylphenyl)phosphaniumylphenyl]-(3-tert-butyl-5-methylphenyl)-(3,5-ditert-butylphenyl)phosphanium;dichloroiron.
What is the SMILES notation for [2-bis(3,5-ditert-butylphenyl)phosphaniumylphenyl]-(3-tert-butyl-5-methylphenyl)-(3,5-ditert-butylphenyl)phosphanium;dichloroiron?
The canonical SMILES for [2-bis(3,5-ditert-butylphenyl)phosphaniumylphenyl]-(3-tert-butyl-5-methylphenyl)-(3,5-ditert-butylphenyl)phosphanium;dichloroiron is Cc1cc([PH+](c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccccc2[PH+](c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.Cl[Fe]Cl.
What is the InChIKey of [2-bis(3,5-ditert-butylphenyl)phosphaniumylphenyl]-(3-tert-butyl-5-methylphenyl)-(3,5-ditert-butylphenyl)phosphanium;dichloroiron?
The InChIKey is QTTOXFZKECLTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H82P2.2ClH.Fe/c1-39-27-40(53(2,3)4)32-47(28-39)60(48-33-41(54(5,6)7)29-42(34-48)55(8,9)10)51-25-23-24-26-52(51)61(49-35-43(56(11,12)13)30-44(36-49)57(14,15)16)50-37-45(58(17,18)19)31-46(38-50)59(20,21)22;;;/h23-38H,1-22H3;2*1H;/q;;;+2.
What are the key properties of [2-bis(3,5-ditert-butylphenyl)phosphaniumylphenyl]-(3-tert-butyl-5-methylphenyl)-(3,5-ditert-butylphenyl)phosphanium;dichloroiron?
[2-bis(3,5-ditert-butylphenyl)phosphaniumylphenyl]-(3-tert-butyl-5-methylphenyl)-(3,5-ditert-butylphenyl)phosphanium;dichloroiron has a molecular weight of 982.02 g/mol, XLogP of 15.44, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bis(3,5-ditert-butylphenyl)phosphaniumylphenyl]-(3-tert-butyl-5-methylphenyl)-(3,5-ditert-butylphenyl)phosphanium;dichloroiron is sourced from PubChem (CID 158178429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).