carbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphanium;iridium

C20H38IrOP2 — CID 135085255

IUPACcarbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphanium;iridium
SMILESCC(C)[PH+](Cc1[c-]c(O[PH+](C(C)C)C(C)C)ccc1)C(C)C.[CH3-].[Ir]
InChIInChI=1S/C19H33OP2.CH3.Ir/c1-14(2)21(15(3)4)13-18-10-9-11-19(12-18)20-22(16(5)6)17(7)8;;/h9-11,14-17H,13H2,1-8H3;1H3;/q2*-1;/p+2
InChIKeyLVDIGQSVEKUDPB-UHFFFAOYSA-P
MW548.69 g/mol
LogP6.79
Rot. Bonds8

About carbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphanium;iridium

carbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphanium;iridium (PubChem CID 135085255) has the molecular formula C20H38IrOP2 and a molecular weight of 548.69 g/mol. Its IUPAC name is carbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphanium;iridium.

Molecular Properties

Compound Namecarbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphanium;iridium
PubChem CID135085255
Molecular FormulaC20H38IrOP2
Molecular Weight548.69 g/mol
Exact Mass549.20
IUPAC Namecarbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphanium;iridium
SMILESCC(C)[PH+](Cc1[c-]c(O[PH+](C(C)C)C(C)C)ccc1)C(C)C.[CH3-].[Ir]
InChIInChI=1S/C19H33OP2.CH3.Ir/c1-14(2)21(15(3)4)13-18-10-9-11-19(12-18)20-22(16(5)6)17(7)8;;/h9-11,14-17H,13H2,1-8H3;1H3;/q2*-1;/p+2
InChIKeyLVDIGQSVEKUDPB-UHFFFAOYSA-P
XLogP6.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 56.79
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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Frequently Asked Questions

What is the IUPAC name of carbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphanium;iridium?
The IUPAC name of carbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphanium;iridium (CID 135085255) is carbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphanium;iridium.
What is the SMILES notation for carbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphanium;iridium?
The canonical SMILES for carbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphanium;iridium is CC(C)[PH+](Cc1[c-]c(O[PH+](C(C)C)C(C)C)ccc1)C(C)C.[CH3-].[Ir].
What is the InChIKey of carbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphanium;iridium?
The InChIKey is LVDIGQSVEKUDPB-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H33OP2.CH3.Ir/c1-14(2)21(15(3)4)13-18-10-9-11-19(12-18)20-22(16(5)6)17(7)8;;/h9-11,14-17H,13H2,1-8H3;1H3;/q2*-1;/p+2.
What are the key properties of carbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphanium;iridium?
carbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphanium;iridium has a molecular weight of 548.69 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]benzene-2-id-1-yl]oxy-di(propan-2-yl)phosphanium;iridium is sourced from PubChem (CID 135085255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).