(2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclohexan-1-one

C35H30N2O — CID 129283028

IUPAC(2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclohexan-1-one
SMILESO=C1CCCC/C1=C\c1ccccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C35H30N2O/c38-34-23-13-11-15-28(34)24-27-14-10-12-22-32(27)33-25-37(26-36-33)35(29-16-4-1-5-17-29,30-18-6-2-7-19-30)31-20-8-3-9-21-31/h1-10,12,14,16-22,24-26H,11,13,15,23H2/b28-24+
InChIKeyMMGFQDTZVCMHNS-ZZIIXHQDSA-N
MW494.64 g/mol
LogP7.92
Rot. Bonds6

About (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclohexan-1-one

(2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclohexan-1-one (PubChem CID 129283028) has the molecular formula C35H30N2O and a molecular weight of 494.64 g/mol. Its IUPAC name is (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclohexan-1-one
PubChem CID129283028
Molecular FormulaC35H30N2O
Molecular Weight494.64 g/mol
Exact Mass494.24
IUPAC Name(2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclohexan-1-one
SMILESO=C1CCCC/C1=C\c1ccccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C35H30N2O/c38-34-23-13-11-15-28(34)24-27-14-10-12-22-32(27)33-25-37(26-36-33)35(29-16-4-1-5-17-29,30-18-6-2-7-19-30)31-20-8-3-9-21-31/h1-10,12,14,16-22,24-26H,11,13,15,23H2/b28-24+
InChIKeyMMGFQDTZVCMHNS-ZZIIXHQDSA-N
XLogP7.92
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 57.92
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]cyclohexan-1-one?
The IUPAC name of (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclohexan-1-one (CID 129283028) is (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclohexan-1-one?
The canonical SMILES for (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclohexan-1-one is O=C1CCCC/C1=C\c1ccccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclohexan-1-one?
The InChIKey is MMGFQDTZVCMHNS-ZZIIXHQDSA-N. The full InChI is InChI=1S/C35H30N2O/c38-34-23-13-11-15-28(34)24-27-14-10-12-22-32(27)33-25-37(26-36-33)35(29-16-4-1-5-17-29,30-18-6-2-7-19-30)31-20-8-3-9-21-31/h1-10,12,14,16-22,24-26H,11,13,15,23H2/b28-24+.
What are the key properties of (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclohexan-1-one?
(2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclohexan-1-one has a molecular weight of 494.64 g/mol, XLogP of 7.92, 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]cyclohexan-1-one is sourced from PubChem (CID 129283028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).