(4-chlorophenyl)-[1-methyl-4-(3-trityl-1H-imidazol-3-ium-5-carbonyl)pyrrol-2-yl]methanone

C35H27ClN3O2+ — CID 69358484

IUPAC(4-chlorophenyl)-[1-methyl-4-(3-trityl-1H-imidazol-3-ium-5-carbonyl)pyrrol-2-yl]methanone
SMILESCn1cc(C(=O)c2c[n+](C(c3ccccc3)(c3ccccc3)c3ccccc3)c[nH]2)cc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C35H26ClN3O2/c1-38-22-26(21-32(38)34(41)25-17-19-30(36)20-18-25)33(40)31-23-39(24-37-31)35(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-24H,1H3/p+1
InChIKeyUWVKOHHWPUBQLC-UHFFFAOYSA-O
MW557.07 g/mol
LogP6.60
Rot. Bonds8

About (4-chlorophenyl)-[1-methyl-4-(3-trityl-1H-imidazol-3-ium-5-carbonyl)pyrrol-2-yl]methanone

(4-chlorophenyl)-[1-methyl-4-(3-trityl-1H-imidazol-3-ium-5-carbonyl)pyrrol-2-yl]methanone (PubChem CID 69358484) has the molecular formula C35H27ClN3O2+ and a molecular weight of 557.07 g/mol. Its IUPAC name is (4-chlorophenyl)-[1-methyl-4-(3-trityl-1H-imidazol-3-ium-5-carbonyl)pyrrol-2-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[1-methyl-4-(3-trityl-1H-imidazol-3-ium-5-carbonyl)pyrrol-2-yl]methanone
PubChem CID69358484
Molecular FormulaC35H27ClN3O2+
Molecular Weight557.07 g/mol
Exact Mass556.18
IUPAC Name(4-chlorophenyl)-[1-methyl-4-(3-trityl-1H-imidazol-3-ium-5-carbonyl)pyrrol-2-yl]methanone
SMILESCn1cc(C(=O)c2c[n+](C(c3ccccc3)(c3ccccc3)c3ccccc3)c[nH]2)cc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C35H26ClN3O2/c1-38-22-26(21-32(38)34(41)25-17-19-30(36)20-18-25)33(40)31-23-39(24-37-31)35(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-24H,1H3/p+1
InChIKeyUWVKOHHWPUBQLC-UHFFFAOYSA-O
XLogP6.60
TPSA58.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.07
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[1-methyl-4-(3-trityl-1H-imidazol-3-ium-5-carbonyl)pyrrol-2-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[1-methyl-4-(3-trityl-1H-imidazol-3-ium-5-carbonyl)pyrrol-2-yl]methanone (CID 69358484) is (4-chlorophenyl)-[1-methyl-4-(3-trityl-1H-imidazol-3-ium-5-carbonyl)pyrrol-2-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[1-methyl-4-(3-trityl-1H-imidazol-3-ium-5-carbonyl)pyrrol-2-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[1-methyl-4-(3-trityl-1H-imidazol-3-ium-5-carbonyl)pyrrol-2-yl]methanone is Cn1cc(C(=O)c2c[n+](C(c3ccccc3)(c3ccccc3)c3ccccc3)c[nH]2)cc1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-[1-methyl-4-(3-trityl-1H-imidazol-3-ium-5-carbonyl)pyrrol-2-yl]methanone?
The InChIKey is UWVKOHHWPUBQLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H26ClN3O2/c1-38-22-26(21-32(38)34(41)25-17-19-30(36)20-18-25)33(40)31-23-39(24-37-31)35(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-24H,1H3/p+1.
What are the key properties of (4-chlorophenyl)-[1-methyl-4-(3-trityl-1H-imidazol-3-ium-5-carbonyl)pyrrol-2-yl]methanone?
(4-chlorophenyl)-[1-methyl-4-(3-trityl-1H-imidazol-3-ium-5-carbonyl)pyrrol-2-yl]methanone has a molecular weight of 557.07 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[1-methyl-4-(3-trityl-1H-imidazol-3-ium-5-carbonyl)pyrrol-2-yl]methanone is sourced from PubChem (CID 69358484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).