(2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one

C39H30N2O — CID 137406243

IUPAC(2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2ccccc2-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CCc2ccccc21
InChIInChI=1S/C39H30N2O/c42-38-31(25-24-29-14-10-13-23-36(29)38)26-30-15-11-12-22-35(30)37-27-41(28-40-37)39(32-16-4-1-5-17-32,33-18-6-2-7-19-33)34-20-8-3-9-21-34/h1-23,26-28H,24-25H2/b31-26+
InChIKeyCGGRWADAORZFIW-GKPLWNPISA-N
MW542.68 g/mol
LogP8.60
Rot. Bonds6

About (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one

(2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 137406243) has the molecular formula C39H30N2O and a molecular weight of 542.68 g/mol. Its IUPAC name is (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID137406243
Molecular FormulaC39H30N2O
Molecular Weight542.68 g/mol
Exact Mass542.24
IUPAC Name(2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2ccccc2-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CCc2ccccc21
InChIInChI=1S/C39H30N2O/c42-38-31(25-24-29-14-10-13-23-36(29)38)26-30-15-11-12-22-35(30)37-27-41(28-40-37)39(32-16-4-1-5-17-32,33-18-6-2-7-19-33)34-20-8-3-9-21-34/h1-23,26-28H,24-25H2/b31-26+
InChIKeyCGGRWADAORZFIW-GKPLWNPISA-N
XLogP8.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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 (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one (CID 137406243) is (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one is O=C1/C(=C/c2ccccc2-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CCc2ccccc21.
What is the InChIKey of (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is CGGRWADAORZFIW-GKPLWNPISA-N. The full InChI is InChI=1S/C39H30N2O/c42-38-31(25-24-29-14-10-13-23-36(29)38)26-30-15-11-12-22-35(30)37-27-41(28-40-37)39(32-16-4-1-5-17-32,33-18-6-2-7-19-33)34-20-8-3-9-21-34/h1-23,26-28H,24-25H2/b31-26+.
What are the key properties of (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 542.68 g/mol, XLogP of 8.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 137406243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).