[3-[di(propan-2-yl)phosphanylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphane;ethene;iridium

C21H37IrOP2- — CID 75290722

IUPAC[3-[di(propan-2-yl)phosphanylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphane;ethene;iridium
SMILESC=C.CC(C)P(Cc1[c-]c(OP(C(C)C)C(C)C)ccc1)C(C)C.[Ir]
InChIInChI=1S/C19H33OP2.C2H4.Ir/c1-14(2)21(15(3)4)13-18-10-9-11-19(12-18)20-22(16(5)6)17(7)8;1-2;/h9-11,14-17H,13H2,1-8H3;1-2H2;/q-1;;
InChIKeyPZKYPAHRCFLAPU-UHFFFAOYSA-N
MW559.69 g/mol
LogP7.68
Rot. Bonds8

About [3-[di(propan-2-yl)phosphanylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphane;ethene;iridium

[3-[di(propan-2-yl)phosphanylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphane;ethene;iridium (PubChem CID 75290722) has the molecular formula C21H37IrOP2- and a molecular weight of 559.69 g/mol. Its IUPAC name is [3-[di(propan-2-yl)phosphanylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphane;ethene;iridium.

Molecular Properties

Compound Name[3-[di(propan-2-yl)phosphanylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphane;ethene;iridium
PubChem CID75290722
Molecular FormulaC21H37IrOP2-
Molecular Weight559.69 g/mol
Exact Mass560.20
IUPAC Name[3-[di(propan-2-yl)phosphanylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphane;ethene;iridium
SMILESC=C.CC(C)P(Cc1[c-]c(OP(C(C)C)C(C)C)ccc1)C(C)C.[Ir]
InChIInChI=1S/C19H33OP2.C2H4.Ir/c1-14(2)21(15(3)4)13-18-10-9-11-19(12-18)20-22(16(5)6)17(7)8;1-2;/h9-11,14-17H,13H2,1-8H3;1-2H2;/q-1;;
InChIKeyPZKYPAHRCFLAPU-UHFFFAOYSA-N
XLogP7.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.69
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[di(propan-2-yl)phosphanylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphane;ethene;iridium?
The IUPAC name of [3-[di(propan-2-yl)phosphanylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphane;ethene;iridium (CID 75290722) is [3-[di(propan-2-yl)phosphanylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphane;ethene;iridium.
What is the SMILES notation for [3-[di(propan-2-yl)phosphanylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphane;ethene;iridium?
The canonical SMILES for [3-[di(propan-2-yl)phosphanylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphane;ethene;iridium is C=C.CC(C)P(Cc1[c-]c(OP(C(C)C)C(C)C)ccc1)C(C)C.[Ir].
What is the InChIKey of [3-[di(propan-2-yl)phosphanylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphane;ethene;iridium?
The InChIKey is PZKYPAHRCFLAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33OP2.C2H4.Ir/c1-14(2)21(15(3)4)13-18-10-9-11-19(12-18)20-22(16(5)6)17(7)8;1-2;/h9-11,14-17H,13H2,1-8H3;1-2H2;/q-1;;.
What are the key properties of [3-[di(propan-2-yl)phosphanylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphane;ethene;iridium?
[3-[di(propan-2-yl)phosphanylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphane;ethene;iridium has a molecular weight of 559.69 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[di(propan-2-yl)phosphanylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphane;ethene;iridium is sourced from PubChem (CID 75290722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).