ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)-5-methylbenzene-2-id-1-yl]methyl]phosphanium;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methylbenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;tris(iridium);propa-1,2-diene

C71H131Ir3O2P6+3 — CID 158376068

IUPACditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)-5-methylbenzene-2-id-1-yl]methyl]phosphanium;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methylbenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;tris(iridium);propa-1,2-diene
SMILESC=C=C.CC(C)(C)[PH+](Oc1[c-]c(O[PH+](C(C)(C)C)C(C)(C)C)ccc1)C(C)(C)C.Cc1cc(C[PH+](C(C)(C)C)C(C)(C)C)[c-]c(C[PH+](C(C)(C)C)C(C)(C)C)c1.Cc1cc(C[PH+](C(C)C)C(C)C)[c-]c(C[PH+](C(C)C)C(C)C)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/C25H45P2.C22H39O2P2.C21H37P2.C3H4.3Ir/c1-19-14-20(17-26(22(2,3)4)23(5,6)7)16-21(15-19)18-27(24(8,9)10)25(11,12)13;1-19(2,3)25(20(4,5)6)23-17-14-13-15-18(16-17)24-26(21(7,8)9)22(10,11)12;1-15(2)22(16(3)4)13-20-10-19(9)11-21(12-20)14-23(17(5)6)18(7)8;1-3-2;;;/h14-15H,17-18H2,1-13H3;13-15H,1-12H3;10-11,15-18H,13-14H2,1-9H3;1-2H2;;;/q3*-1;;;;/p+6
InChIKeyQCQJOOCRTHFMGJ-UHFFFAOYSA-T
MW1779.32 g/mol
LogP23.92
Rot. Bonds16

About ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)-5-methylbenzene-2-id-1-yl]methyl]phosphanium;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methylbenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;tris(iridium);propa-1,2-diene

ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)-5-methylbenzene-2-id-1-yl]methyl]phosphanium;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methylbenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;tris(iridium);propa-1,2-diene (PubChem CID 158376068) has the molecular formula C71H131Ir3O2P6+3 and a molecular weight of 1779.32 g/mol. Its IUPAC name is ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)-5-methylbenzene-2-id-1-yl]methyl]phosphanium;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methylbenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;tris(iridium);propa-1,2-diene.

Molecular Properties

Compound Nameditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)-5-methylbenzene-2-id-1-yl]methyl]phosphanium;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methylbenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;tris(iridium);propa-1,2-diene
PubChem CID158376068
Molecular FormulaC71H131Ir3O2P6+3
Molecular Weight1779.32 g/mol
Exact Mass1780.74
IUPAC Nameditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)-5-methylbenzene-2-id-1-yl]methyl]phosphanium;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methylbenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;tris(iridium);propa-1,2-diene
SMILESC=C=C.CC(C)(C)[PH+](Oc1[c-]c(O[PH+](C(C)(C)C)C(C)(C)C)ccc1)C(C)(C)C.Cc1cc(C[PH+](C(C)(C)C)C(C)(C)C)[c-]c(C[PH+](C(C)(C)C)C(C)(C)C)c1.Cc1cc(C[PH+](C(C)C)C(C)C)[c-]c(C[PH+](C(C)C)C(C)C)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/C25H45P2.C22H39O2P2.C21H37P2.C3H4.3Ir/c1-19-14-20(17-26(22(2,3)4)23(5,6)7)16-21(15-19)18-27(24(8,9)10)25(11,12)13;1-19(2,3)25(20(4,5)6)23-17-14-13-15-18(16-17)24-26(21(7,8)9)22(10,11)12;1-15(2)22(16(3)4)13-20-10-19(9)11-21(12-20)14-23(17(5)6)18(7)8;1-3-2;;;/h14-15H,17-18H2,1-13H3;13-15H,1-12H3;10-11,15-18H,13-14H2,1-9H3;1-2H2;;;/q3*-1;;;;/p+6
InChIKeyQCQJOOCRTHFMGJ-UHFFFAOYSA-T
XLogP23.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001779.32
LogP ≤ 523.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)-5-methylbenzene-2-id-1-yl]methyl]phosphanium;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methylbenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;tris(iridium);propa-1,2-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)-5-methylbenzene-2-id-1-yl]methyl]phosphanium;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methylbenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;tris(iridium);propa-1,2-diene?
The IUPAC name of ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)-5-methylbenzene-2-id-1-yl]methyl]phosphanium;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methylbenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;tris(iridium);propa-1,2-diene (CID 158376068) is ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)-5-methylbenzene-2-id-1-yl]methyl]phosphanium;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methylbenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;tris(iridium);propa-1,2-diene.
What is the SMILES notation for ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)-5-methylbenzene-2-id-1-yl]methyl]phosphanium;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methylbenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;tris(iridium);propa-1,2-diene?
The canonical SMILES for ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)-5-methylbenzene-2-id-1-yl]methyl]phosphanium;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methylbenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;tris(iridium);propa-1,2-diene is C=C=C.CC(C)(C)[PH+](Oc1[c-]c(O[PH+](C(C)(C)C)C(C)(C)C)ccc1)C(C)(C)C.Cc1cc(C[PH+](C(C)(C)C)C(C)(C)C)[c-]c(C[PH+](C(C)(C)C)C(C)(C)C)c1.Cc1cc(C[PH+](C(C)C)C(C)C)[c-]c(C[PH+](C(C)C)C(C)C)c1.[Ir].[Ir].[Ir].
What is the InChIKey of ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)-5-methylbenzene-2-id-1-yl]methyl]phosphanium;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methylbenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;tris(iridium);propa-1,2-diene?
The InChIKey is QCQJOOCRTHFMGJ-UHFFFAOYSA-T. The full InChI is InChI=1S/C25H45P2.C22H39O2P2.C21H37P2.C3H4.3Ir/c1-19-14-20(17-26(22(2,3)4)23(5,6)7)16-21(15-19)18-27(24(8,9)10)25(11,12)13;1-19(2,3)25(20(4,5)6)23-17-14-13-15-18(16-17)24-26(21(7,8)9)22(10,11)12;1-15(2)22(16(3)4)13-20-10-19(9)11-21(12-20)14-23(17(5)6)18(7)8;1-3-2;;;/h14-15H,17-18H2,1-13H3;13-15H,1-12H3;10-11,15-18H,13-14H2,1-9H3;1-2H2;;;/q3*-1;;;;/p+6.
What are the key properties of ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)-5-methylbenzene-2-id-1-yl]methyl]phosphanium;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methylbenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;tris(iridium);propa-1,2-diene?
ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)-5-methylbenzene-2-id-1-yl]methyl]phosphanium;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methylbenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;tris(iridium);propa-1,2-diene has a molecular weight of 1779.32 g/mol, XLogP of 23.92, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)-5-methylbenzene-2-id-1-yl]methyl]phosphanium;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methylbenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;tris(iridium);propa-1,2-diene is sourced from PubChem (CID 158376068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).