ethane;4-hydroxy-4-(1-tritylimidazol-4-yl)cyclohexan-1-one

C30H32N2O2 — CID 142006545

IUPACethane;4-hydroxy-4-(1-tritylimidazol-4-yl)cyclohexan-1-one
SMILESCC.O=C1CCC(O)(c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CC1
InChIInChI=1S/C28H26N2O2.C2H6/c31-25-16-18-27(32,19-17-25)26-20-30(21-29-26)28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;1-2/h1-15,20-21,32H,16-19H2;1-2H3
InChIKeySGCJWZGMHVOIHL-UHFFFAOYSA-N
MW452.60 g/mol
LogP6.08
Rot. Bonds5

About ethane;4-hydroxy-4-(1-tritylimidazol-4-yl)cyclohexan-1-one

ethane;4-hydroxy-4-(1-tritylimidazol-4-yl)cyclohexan-1-one (PubChem CID 142006545) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is ethane;4-hydroxy-4-(1-tritylimidazol-4-yl)cyclohexan-1-one.

Molecular Properties

Compound Nameethane;4-hydroxy-4-(1-tritylimidazol-4-yl)cyclohexan-1-one
PubChem CID142006545
Molecular FormulaC30H32N2O2
Molecular Weight452.60 g/mol
Exact Mass452.25
IUPAC Nameethane;4-hydroxy-4-(1-tritylimidazol-4-yl)cyclohexan-1-one
SMILESCC.O=C1CCC(O)(c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CC1
InChIInChI=1S/C28H26N2O2.C2H6/c31-25-16-18-27(32,19-17-25)26-20-30(21-29-26)28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;1-2/h1-15,20-21,32H,16-19H2;1-2H3
InChIKeySGCJWZGMHVOIHL-UHFFFAOYSA-N
XLogP6.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-hydroxy-4-(1-tritylimidazol-4-yl)cyclohexan-1-one?
The IUPAC name of ethane;4-hydroxy-4-(1-tritylimidazol-4-yl)cyclohexan-1-one (CID 142006545) is ethane;4-hydroxy-4-(1-tritylimidazol-4-yl)cyclohexan-1-one.
What is the SMILES notation for ethane;4-hydroxy-4-(1-tritylimidazol-4-yl)cyclohexan-1-one?
The canonical SMILES for ethane;4-hydroxy-4-(1-tritylimidazol-4-yl)cyclohexan-1-one is CC.O=C1CCC(O)(c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CC1.
What is the InChIKey of ethane;4-hydroxy-4-(1-tritylimidazol-4-yl)cyclohexan-1-one?
The InChIKey is SGCJWZGMHVOIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2.C2H6/c31-25-16-18-27(32,19-17-25)26-20-30(21-29-26)28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;1-2/h1-15,20-21,32H,16-19H2;1-2H3.
What are the key properties of ethane;4-hydroxy-4-(1-tritylimidazol-4-yl)cyclohexan-1-one?
ethane;4-hydroxy-4-(1-tritylimidazol-4-yl)cyclohexan-1-one has a molecular weight of 452.60 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-hydroxy-4-(1-tritylimidazol-4-yl)cyclohexan-1-one is sourced from PubChem (CID 142006545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).