chloro(dihydrido)iridium;bis(2-dicyclohexylphosphanyl-N-(2-dicyclohexylphosphanylethyl)ethanamine)

C56H106ClIrN2P4 — CID 158559176

IUPACchloro(dihydrido)iridium;bis(2-dicyclohexylphosphanyl-N-(2-dicyclohexylphosphanylethyl)ethanamine)
SMILESC1CCC(P(CCNCCP(C2CCCCC2)C2CCCCC2)C2CCCCC2)CC1.C1CCC(P(CCNCCP(C2CCCCC2)C2CCCCC2)C2CCCCC2)CC1.Cl[Ir]
InChIInChI=1S/2C28H53NP2.ClH.Ir/c2*1-5-13-25(14-6-1)30(26-15-7-2-8-16-26)23-21-29-22-24-31(27-17-9-3-10-18-27)28-19-11-4-12-20-28;;/h2*25-29H,1-24H2;1H;/q;;;+1/p-1
InChIKeyDXHZMKUJLYLEOA-UHFFFAOYSA-M
MW1159.04 g/mol
LogP18.43
Rot. Bonds20

About chloro(dihydrido)iridium;bis(2-dicyclohexylphosphanyl-N-(2-dicyclohexylphosphanylethyl)ethanamine)

chloro(dihydrido)iridium;bis(2-dicyclohexylphosphanyl-N-(2-dicyclohexylphosphanylethyl)ethanamine) (PubChem CID 158559176) has the molecular formula C56H106ClIrN2P4 and a molecular weight of 1159.04 g/mol. Its IUPAC name is chloro(dihydrido)iridium;bis(2-dicyclohexylphosphanyl-N-(2-dicyclohexylphosphanylethyl)ethanamine).

Molecular Properties

Compound Namechloro(dihydrido)iridium;bis(2-dicyclohexylphosphanyl-N-(2-dicyclohexylphosphanylethyl)ethanamine)
PubChem CID158559176
Molecular FormulaC56H106ClIrN2P4
Molecular Weight1159.04 g/mol
Exact Mass1158.66
IUPAC Namechloro(dihydrido)iridium;bis(2-dicyclohexylphosphanyl-N-(2-dicyclohexylphosphanylethyl)ethanamine)
SMILESC1CCC(P(CCNCCP(C2CCCCC2)C2CCCCC2)C2CCCCC2)CC1.C1CCC(P(CCNCCP(C2CCCCC2)C2CCCCC2)C2CCCCC2)CC1.Cl[Ir]
InChIInChI=1S/2C28H53NP2.ClH.Ir/c2*1-5-13-25(14-6-1)30(26-15-7-2-8-16-26)23-21-29-22-24-31(27-17-9-3-10-18-27)28-19-11-4-12-20-28;;/h2*25-29H,1-24H2;1H;/q;;;+1/p-1
InChIKeyDXHZMKUJLYLEOA-UHFFFAOYSA-M
XLogP18.43
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001159.04
LogP ≤ 518.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloro(dihydrido)iridium;bis(2-dicyclohexylphosphanyl-N-(2-dicyclohexylphosphanylethyl)ethanamine)?
The IUPAC name of chloro(dihydrido)iridium;bis(2-dicyclohexylphosphanyl-N-(2-dicyclohexylphosphanylethyl)ethanamine) (CID 158559176) is chloro(dihydrido)iridium;bis(2-dicyclohexylphosphanyl-N-(2-dicyclohexylphosphanylethyl)ethanamine).
What is the SMILES notation for chloro(dihydrido)iridium;bis(2-dicyclohexylphosphanyl-N-(2-dicyclohexylphosphanylethyl)ethanamine)?
The canonical SMILES for chloro(dihydrido)iridium;bis(2-dicyclohexylphosphanyl-N-(2-dicyclohexylphosphanylethyl)ethanamine) is C1CCC(P(CCNCCP(C2CCCCC2)C2CCCCC2)C2CCCCC2)CC1.C1CCC(P(CCNCCP(C2CCCCC2)C2CCCCC2)C2CCCCC2)CC1.Cl[Ir].
What is the InChIKey of chloro(dihydrido)iridium;bis(2-dicyclohexylphosphanyl-N-(2-dicyclohexylphosphanylethyl)ethanamine)?
The InChIKey is DXHZMKUJLYLEOA-UHFFFAOYSA-M. The full InChI is InChI=1S/2C28H53NP2.ClH.Ir/c2*1-5-13-25(14-6-1)30(26-15-7-2-8-16-26)23-21-29-22-24-31(27-17-9-3-10-18-27)28-19-11-4-12-20-28;;/h2*25-29H,1-24H2;1H;/q;;;+1/p-1.
What are the key properties of chloro(dihydrido)iridium;bis(2-dicyclohexylphosphanyl-N-(2-dicyclohexylphosphanylethyl)ethanamine)?
chloro(dihydrido)iridium;bis(2-dicyclohexylphosphanyl-N-(2-dicyclohexylphosphanylethyl)ethanamine) has a molecular weight of 1159.04 g/mol, XLogP of 18.43, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro(dihydrido)iridium;bis(2-dicyclohexylphosphanyl-N-(2-dicyclohexylphosphanylethyl)ethanamine) is sourced from PubChem (CID 158559176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).