[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triphenylphosphanium;yttrium

C31H28N2OPY+ — CID 161152507

IUPAC[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triphenylphosphanium;yttrium
SMILES[C-]#[N+]c1cc(C)c(NC(=O)C2([P+](c3ccccc3)(c3ccccc3)c3ccccc3)CC2)c(C)c1.[Y]
InChIInChI=1S/C31H27N2OP.Y/c1-23-21-25(32-3)22-24(2)29(23)33-30(34)31(19-20-31)35(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28;/h4-18,21-22H,19-20H2,1-2H3;/p+1
InChIKeyKDTHKQGHGPBWSN-UHFFFAOYSA-O
MW564.46 g/mol
LogP6.32
Rot. Bonds6

About [1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triphenylphosphanium;yttrium

[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triphenylphosphanium;yttrium (PubChem CID 161152507) has the molecular formula C31H28N2OPY+ and a molecular weight of 564.46 g/mol. Its IUPAC name is [1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triphenylphosphanium;yttrium.

Molecular Properties

Compound Name[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triphenylphosphanium;yttrium
PubChem CID161152507
Molecular FormulaC31H28N2OPY+
Molecular Weight564.46 g/mol
Exact Mass564.10
IUPAC Name[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triphenylphosphanium;yttrium
SMILES[C-]#[N+]c1cc(C)c(NC(=O)C2([P+](c3ccccc3)(c3ccccc3)c3ccccc3)CC2)c(C)c1.[Y]
InChIInChI=1S/C31H27N2OP.Y/c1-23-21-25(32-3)22-24(2)29(23)33-30(34)31(19-20-31)35(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28;/h4-18,21-22H,19-20H2,1-2H3;/p+1
InChIKeyKDTHKQGHGPBWSN-UHFFFAOYSA-O
XLogP6.32
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.46
LogP ≤ 56.32
H-Bond Donors ≤ 51
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 [1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triphenylphosphanium;yttrium?
The IUPAC name of [1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triphenylphosphanium;yttrium (CID 161152507) is [1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triphenylphosphanium;yttrium.
What is the SMILES notation for [1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triphenylphosphanium;yttrium?
The canonical SMILES for [1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triphenylphosphanium;yttrium is [C-]#[N+]c1cc(C)c(NC(=O)C2([P+](c3ccccc3)(c3ccccc3)c3ccccc3)CC2)c(C)c1.[Y].
What is the InChIKey of [1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triphenylphosphanium;yttrium?
The InChIKey is KDTHKQGHGPBWSN-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H27N2OP.Y/c1-23-21-25(32-3)22-24(2)29(23)33-30(34)31(19-20-31)35(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28;/h4-18,21-22H,19-20H2,1-2H3;/p+1.
What are the key properties of [1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triphenylphosphanium;yttrium?
[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triphenylphosphanium;yttrium has a molecular weight of 564.46 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triphenylphosphanium;yttrium is sourced from PubChem (CID 161152507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).