[3-di(propan-2-yl)phosphaniumyloxybenzene-2-id-1-yl]methyl-methyl-propan-2-ylphosphanium;iridium;propa-1,2-diene

C20H35IrOP2+ — CID 157059147

IUPAC[3-di(propan-2-yl)phosphaniumyloxybenzene-2-id-1-yl]methyl-methyl-propan-2-ylphosphanium;iridium;propa-1,2-diene
SMILESC=C=C.CC(C)[PH+](C)Cc1[c-]c(O[PH+](C(C)C)C(C)C)ccc1.[Ir]
InChIInChI=1S/C17H29OP2.C3H4.Ir/c1-13(2)19(7)12-16-9-8-10-17(11-16)18-20(14(3)4)15(5)6;1-3-2;/h8-10,13-15H,12H2,1-7H3;1-2H2;/q-1;;/p+2
InChIKeySHJGKRZAEWONKS-UHFFFAOYSA-P
MW545.66 g/mol
LogP6.52
Rot. Bonds7

About [3-di(propan-2-yl)phosphaniumyloxybenzene-2-id-1-yl]methyl-methyl-propan-2-ylphosphanium;iridium;propa-1,2-diene

[3-di(propan-2-yl)phosphaniumyloxybenzene-2-id-1-yl]methyl-methyl-propan-2-ylphosphanium;iridium;propa-1,2-diene (PubChem CID 157059147) has the molecular formula C20H35IrOP2+ and a molecular weight of 545.66 g/mol. Its IUPAC name is [3-di(propan-2-yl)phosphaniumyloxybenzene-2-id-1-yl]methyl-methyl-propan-2-ylphosphanium;iridium;propa-1,2-diene.

Molecular Properties

Compound Name[3-di(propan-2-yl)phosphaniumyloxybenzene-2-id-1-yl]methyl-methyl-propan-2-ylphosphanium;iridium;propa-1,2-diene
PubChem CID157059147
Molecular FormulaC20H35IrOP2+
Molecular Weight545.66 g/mol
Exact Mass546.18
IUPAC Name[3-di(propan-2-yl)phosphaniumyloxybenzene-2-id-1-yl]methyl-methyl-propan-2-ylphosphanium;iridium;propa-1,2-diene
SMILESC=C=C.CC(C)[PH+](C)Cc1[c-]c(O[PH+](C(C)C)C(C)C)ccc1.[Ir]
InChIInChI=1S/C17H29OP2.C3H4.Ir/c1-13(2)19(7)12-16-9-8-10-17(11-16)18-20(14(3)4)15(5)6;1-3-2;/h8-10,13-15H,12H2,1-7H3;1-2H2;/q-1;;/p+2
InChIKeySHJGKRZAEWONKS-UHFFFAOYSA-P
XLogP6.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2-[[Bis(1-methylethyl)phosphino-kappaP]oxy]-6-[[bis(1-methylethyl)phosphino-kappaP]methyl]phenyl-kappaC](eta2-ethene)iridium
CID 49778102
[2-[[Bis(1-methylethyl)phosphino-kappaP]oxy]-6-[[bis(1-methylethyl)phosphino-kappaP]methyl]phenyl-kappaC]chlorohydroiridium
CID 49778106
[3-[Di(propan-2-yl)phosphanylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphane;ethene;iridium
CID 75290722
Carbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphanium;iridium
CID 135085255
Carbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;iridium
CID 58833764
Ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)-5-methoxybenzene-2-id-1-yl]methyl]phosphanium;iridium(1+)
CID 136088423
Ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;iridium(1+)
CID 136088424
[3-[Di(propan-2-yl)phosphaniumylmethyl]-5-methoxybenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;iridium(1+)
CID 136088425
Carbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methoxybenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;iridium
CID 146988468
Carbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;ethene;iridium
CID 159998658
Carbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;3,3-dimethylbut-1-ene;ethene;iridium
CID 161345255
[3-[Di(propan-2-yl)phosphanylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphane;iridium(2+) monohydride;chloride
CID 129892954

Frequently Asked Questions

What is the IUPAC name of [3-di(propan-2-yl)phosphaniumyloxybenzene-2-id-1-yl]methyl-methyl-propan-2-ylphosphanium;iridium;propa-1,2-diene?
The IUPAC name of [3-di(propan-2-yl)phosphaniumyloxybenzene-2-id-1-yl]methyl-methyl-propan-2-ylphosphanium;iridium;propa-1,2-diene (CID 157059147) is [3-di(propan-2-yl)phosphaniumyloxybenzene-2-id-1-yl]methyl-methyl-propan-2-ylphosphanium;iridium;propa-1,2-diene.
What is the SMILES notation for [3-di(propan-2-yl)phosphaniumyloxybenzene-2-id-1-yl]methyl-methyl-propan-2-ylphosphanium;iridium;propa-1,2-diene?
The canonical SMILES for [3-di(propan-2-yl)phosphaniumyloxybenzene-2-id-1-yl]methyl-methyl-propan-2-ylphosphanium;iridium;propa-1,2-diene is C=C=C.CC(C)[PH+](C)Cc1[c-]c(O[PH+](C(C)C)C(C)C)ccc1.[Ir].
What is the InChIKey of [3-di(propan-2-yl)phosphaniumyloxybenzene-2-id-1-yl]methyl-methyl-propan-2-ylphosphanium;iridium;propa-1,2-diene?
The InChIKey is SHJGKRZAEWONKS-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H29OP2.C3H4.Ir/c1-13(2)19(7)12-16-9-8-10-17(11-16)18-20(14(3)4)15(5)6;1-3-2;/h8-10,13-15H,12H2,1-7H3;1-2H2;/q-1;;/p+2.
What are the key properties of [3-di(propan-2-yl)phosphaniumyloxybenzene-2-id-1-yl]methyl-methyl-propan-2-ylphosphanium;iridium;propa-1,2-diene?
[3-di(propan-2-yl)phosphaniumyloxybenzene-2-id-1-yl]methyl-methyl-propan-2-ylphosphanium;iridium;propa-1,2-diene has a molecular weight of 545.66 g/mol, XLogP of 6.52, 7 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)phosphaniumyloxybenzene-2-id-1-yl]methyl-methyl-propan-2-ylphosphanium;iridium;propa-1,2-diene is sourced from PubChem (CID 157059147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).