carbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methoxybenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;iridium

C22H42IrOP2 — CID 146988468

IUPACcarbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methoxybenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;iridium
SMILESCOc1cc(C[PH+](C(C)C)C(C)C)[c-]c(C[PH+](C(C)C)C(C)C)c1.[CH3-].[Ir]
InChIInChI=1S/C21H37OP2.CH3.Ir/c1-15(2)23(16(3)4)13-19-10-20(12-21(11-19)22-9)14-24(17(5)6)18(7)8;;/h11-12,15-18H,13-14H2,1-9H3;1H3;/q2*-1;/p+2
InChIKeyFXFQPFGYZPULDN-UHFFFAOYSA-P
MW576.74 g/mol
LogP7.01
Rot. Bonds9

About carbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methoxybenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;iridium

carbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methoxybenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;iridium (PubChem CID 146988468) has the molecular formula C22H42IrOP2 and a molecular weight of 576.74 g/mol. Its IUPAC name is carbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methoxybenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;iridium.

Molecular Properties

Compound Namecarbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methoxybenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;iridium
PubChem CID146988468
Molecular FormulaC22H42IrOP2
Molecular Weight576.74 g/mol
Exact Mass577.23
IUPAC Namecarbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methoxybenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;iridium
SMILESCOc1cc(C[PH+](C(C)C)C(C)C)[c-]c(C[PH+](C(C)C)C(C)C)c1.[CH3-].[Ir]
InChIInChI=1S/C21H37OP2.CH3.Ir/c1-15(2)23(16(3)4)13-19-10-20(12-21(11-19)22-9)14-24(17(5)6)18(7)8;;/h11-12,15-18H,13-14H2,1-9H3;1H3;/q2*-1;/p+2
InChIKeyFXFQPFGYZPULDN-UHFFFAOYSA-P
XLogP7.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 57.01
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]-5-methoxybenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;iridium?
The IUPAC name of carbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methoxybenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;iridium (CID 146988468) is carbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methoxybenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;iridium.
What is the SMILES notation for carbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methoxybenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;iridium?
The canonical SMILES for carbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methoxybenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;iridium is COc1cc(C[PH+](C(C)C)C(C)C)[c-]c(C[PH+](C(C)C)C(C)C)c1.[CH3-].[Ir].
What is the InChIKey of carbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methoxybenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;iridium?
The InChIKey is FXFQPFGYZPULDN-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H37OP2.CH3.Ir/c1-15(2)23(16(3)4)13-19-10-20(12-21(11-19)22-9)14-24(17(5)6)18(7)8;;/h11-12,15-18H,13-14H2,1-9H3;1H3;/q2*-1;/p+2.
What are the key properties of carbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methoxybenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;iridium?
carbanide;[3-[di(propan-2-yl)phosphaniumylmethyl]-5-methoxybenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;iridium has a molecular weight of 576.74 g/mol, XLogP of 7.01, 9 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]-5-methoxybenzene-2-id-1-yl]methyl-di(propan-2-yl)phosphanium;iridium is sourced from PubChem (CID 146988468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).