bis(3-tritylimidazol-4-yl)methanone

C45H34N4O — CID 174611093

IUPACbis(3-tritylimidazol-4-yl)methanone
SMILESO=C(c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1)c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H34N4O/c50-43(41-31-46-33-48(41)44(35-19-7-1-8-20-35,36-21-9-2-10-22-36)37-23-11-3-12-24-37)42-32-47-34-49(42)45(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40/h1-34H
InChIKeyBWIJGUUQNSSOBD-UHFFFAOYSA-N
MW646.79 g/mol
LogP8.99
Rot. Bonds10

About bis(3-tritylimidazol-4-yl)methanone

bis(3-tritylimidazol-4-yl)methanone (PubChem CID 174611093) has the molecular formula C45H34N4O and a molecular weight of 646.79 g/mol. Its IUPAC name is bis(3-tritylimidazol-4-yl)methanone.

Molecular Properties

Compound Namebis(3-tritylimidazol-4-yl)methanone
PubChem CID174611093
Molecular FormulaC45H34N4O
Molecular Weight646.79 g/mol
Exact Mass646.27
IUPAC Namebis(3-tritylimidazol-4-yl)methanone
SMILESO=C(c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1)c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H34N4O/c50-43(41-31-46-33-48(41)44(35-19-7-1-8-20-35,36-21-9-2-10-22-36)37-23-11-3-12-24-37)42-32-47-34-49(42)45(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40/h1-34H
InChIKeyBWIJGUUQNSSOBD-UHFFFAOYSA-N
XLogP8.99
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylmethyl)-3-oxo-3-(3-tritylimidazol-4-yl)propanal
CID 54534419
CID 59549293
CID 59549293
2-phenyl-3-(3-tritylimidazol-4-yl)prop-2-enal
CID 130300341
(Z)-2-phenyl-3-(3-tritylimidazol-4-yl)prop-2-enal
CID 130300340
6-(3-tritylimidazol-4-yl)hexanoic acid
CID 164717420
butyl (2S)-2-(3-tritylimidazole-4-carbonyl)cyclopropane-1-carboxylate
CID 54253650
2-methyl-2-(3-tritylimidazol-4-yl)propanenitrile
CID 54284261
1-(3-tritylimidazol-4-yl)prop-2-en-1-ol
CID 166068296
2-(3-tritylimidazol-4-yl)propan-1-amine
CID 169163524
(Z)-2-phenyl-3-(3-tritylimidazol-4-yl)prop-2-en-1-ol
CID 130300555
5-(benzenesulfonyl)-7-cyclohexyl-4-hydroxy-1-(3-tritylimidazol-4-yl)heptan-1-one
CID 54011667
acetic acid;1-tritylimidazole
CID 67535266

Frequently Asked Questions

What is the IUPAC name of bis(3-tritylimidazol-4-yl)methanone?
The IUPAC name of bis(3-tritylimidazol-4-yl)methanone (CID 174611093) is bis(3-tritylimidazol-4-yl)methanone.
What is the SMILES notation for bis(3-tritylimidazol-4-yl)methanone?
The canonical SMILES for bis(3-tritylimidazol-4-yl)methanone is O=C(c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1)c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(3-tritylimidazol-4-yl)methanone?
The InChIKey is BWIJGUUQNSSOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N4O/c50-43(41-31-46-33-48(41)44(35-19-7-1-8-20-35,36-21-9-2-10-22-36)37-23-11-3-12-24-37)42-32-47-34-49(42)45(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40/h1-34H.
What are the key properties of bis(3-tritylimidazol-4-yl)methanone?
bis(3-tritylimidazol-4-yl)methanone has a molecular weight of 646.79 g/mol, XLogP of 8.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-tritylimidazol-4-yl)methanone is sourced from PubChem (CID 174611093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).