(2,5-dimethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol

C29H26N2OS — CID 11797817

IUPAC(2,5-dimethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol
SMILESCc1cc(C(O)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c(C)s1
InChIInChI=1S/C29H26N2OS/c1-21-18-26(22(2)33-21)28(32)27-19-31(20-30-27)29(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-20,28,32H,1-2H3
InChIKeyXPDIZNGIWMGODE-UHFFFAOYSA-N
MW450.61 g/mol
LogP6.48
Rot. Bonds6

About (2,5-dimethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol

(2,5-dimethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol (PubChem CID 11797817) has the molecular formula C29H26N2OS and a molecular weight of 450.61 g/mol. Its IUPAC name is (2,5-dimethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol.

Molecular Properties

Compound Name(2,5-dimethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol
PubChem CID11797817
Molecular FormulaC29H26N2OS
Molecular Weight450.61 g/mol
Exact Mass450.18
IUPAC Name(2,5-dimethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol
SMILESCc1cc(C(O)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c(C)s1
InChIInChI=1S/C29H26N2OS/c1-21-18-26(22(2)33-21)28(32)27-19-31(20-30-27)29(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-20,28,32H,1-2H3
InChIKeyXPDIZNGIWMGODE-UHFFFAOYSA-N
XLogP6.48
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 56.48
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 (2,5-dimethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol?
The IUPAC name of (2,5-dimethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol (CID 11797817) is (2,5-dimethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol.
What is the SMILES notation for (2,5-dimethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol?
The canonical SMILES for (2,5-dimethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol is Cc1cc(C(O)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c(C)s1.
What is the InChIKey of (2,5-dimethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol?
The InChIKey is XPDIZNGIWMGODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2OS/c1-21-18-26(22(2)33-21)28(32)27-19-31(20-30-27)29(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-20,28,32H,1-2H3.
What are the key properties of (2,5-dimethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol?
(2,5-dimethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol has a molecular weight of 450.61 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol is sourced from PubChem (CID 11797817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).