4-iodophosphanyl-1-(5-methyl-1-tritylimidazol-4-yl)but-2-yn-1-one

C27H22IN2OP — CID 143636847

IUPAC4-iodophosphanyl-1-(5-methyl-1-tritylimidazol-4-yl)but-2-yn-1-one
SMILESCc1c(C(=O)C#CCPI)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22IN2OP/c1-21-26(25(31)18-11-19-32-28)29-20-30(21)27(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-10,12-17,20,32H,19H2,1H3
InChIKeyGUBZQPQNMRLWGU-UHFFFAOYSA-N
MW548.36 g/mol
LogP6.25
Rot. Bonds6

About 4-iodophosphanyl-1-(5-methyl-1-tritylimidazol-4-yl)but-2-yn-1-one

4-iodophosphanyl-1-(5-methyl-1-tritylimidazol-4-yl)but-2-yn-1-one (PubChem CID 143636847) has the molecular formula C27H22IN2OP and a molecular weight of 548.36 g/mol. Its IUPAC name is 4-iodophosphanyl-1-(5-methyl-1-tritylimidazol-4-yl)but-2-yn-1-one.

Molecular Properties

Compound Name4-iodophosphanyl-1-(5-methyl-1-tritylimidazol-4-yl)but-2-yn-1-one
PubChem CID143636847
Molecular FormulaC27H22IN2OP
Molecular Weight548.36 g/mol
Exact Mass548.05
IUPAC Name4-iodophosphanyl-1-(5-methyl-1-tritylimidazol-4-yl)but-2-yn-1-one
SMILESCc1c(C(=O)C#CCPI)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22IN2OP/c1-21-26(25(31)18-11-19-32-28)29-20-30(21)27(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-10,12-17,20,32H,19H2,1H3
InChIKeyGUBZQPQNMRLWGU-UHFFFAOYSA-N
XLogP6.25
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.36
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-1-(5-methyl-1-tritylimidazol-4-yl)butan-1-one
CID 59725813
4-hydroxy-4-(5-methyl-1-tritylimidazol-4-yl)butanal
CID 25051407
1-(1-methylindol-3-yl)-3-(5-methyl-1-tritylimidazol-4-yl)propan-1-one
CID 21273246
N-[(5-methyl-1-tritylimidazol-4-yl)methyl]propan-2-amine
CID 19828085
5-methyl-3-tritylimidazole-4-carbaldehyde
CID 19860553
(9-tritylpurin-6-yl)carbamic acid
CID 118131405
tert-butyl 4-[(Z)-2-(5-methyl-1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate
CID 66853156
dihydroxy(oxo)phosphanium;1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one
CID 67873025
N-methyl-1-(5-methyl-3-tritylimidazol-4-yl)methanamine
CID 19816139
5,6-dimethyl-1-tritylbenzimidazole
CID 68814064
1-trityl-1,2,4-triazole-3-carboxamide
CID 141176875
bis(3-tritylimidazol-4-yl)methanone
CID 174611093

Frequently Asked Questions

What is the IUPAC name of 4-iodophosphanyl-1-(5-methyl-1-tritylimidazol-4-yl)but-2-yn-1-one?
The IUPAC name of 4-iodophosphanyl-1-(5-methyl-1-tritylimidazol-4-yl)but-2-yn-1-one (CID 143636847) is 4-iodophosphanyl-1-(5-methyl-1-tritylimidazol-4-yl)but-2-yn-1-one.
What is the SMILES notation for 4-iodophosphanyl-1-(5-methyl-1-tritylimidazol-4-yl)but-2-yn-1-one?
The canonical SMILES for 4-iodophosphanyl-1-(5-methyl-1-tritylimidazol-4-yl)but-2-yn-1-one is Cc1c(C(=O)C#CCPI)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-iodophosphanyl-1-(5-methyl-1-tritylimidazol-4-yl)but-2-yn-1-one?
The InChIKey is GUBZQPQNMRLWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22IN2OP/c1-21-26(25(31)18-11-19-32-28)29-20-30(21)27(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-10,12-17,20,32H,19H2,1H3.
What are the key properties of 4-iodophosphanyl-1-(5-methyl-1-tritylimidazol-4-yl)but-2-yn-1-one?
4-iodophosphanyl-1-(5-methyl-1-tritylimidazol-4-yl)but-2-yn-1-one has a molecular weight of 548.36 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodophosphanyl-1-(5-methyl-1-tritylimidazol-4-yl)but-2-yn-1-one is sourced from PubChem (CID 143636847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).