(2-ethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol

C29H26N2OS — CID 10694859

IUPAC(2-ethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol
SMILESCCc1sccc1C(O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C29H26N2OS/c1-2-27-25(18-19-33-27)28(32)26-20-31(21-30-26)29(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-21,28,32H,2H2,1H3
InChIKeyROPAQUWCNNBYTJ-UHFFFAOYSA-N
MW450.61 g/mol
LogP6.43
Rot. Bonds7

About (2-ethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol

(2-ethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol (PubChem CID 10694859) has the molecular formula C29H26N2OS and a molecular weight of 450.61 g/mol. Its IUPAC name is (2-ethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol.

Molecular Properties

Compound Name(2-ethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol
PubChem CID10694859
Molecular FormulaC29H26N2OS
Molecular Weight450.61 g/mol
Exact Mass450.18
IUPAC Name(2-ethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol
SMILESCCc1sccc1C(O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C29H26N2OS/c1-2-27-25(18-19-33-27)28(32)26-20-31(21-30-26)29(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-21,28,32H,2H2,1H3
InChIKeyROPAQUWCNNBYTJ-UHFFFAOYSA-N
XLogP6.43
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 56.43
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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Related Compounds

CID 46961134
CID 46961134
CID 110220704
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CID 12344795
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CID 15082943
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CID 18466979
CID 18466979
CID 18466999
CID 18466999
CID 18467016
CID 18467016
CID 18467054
CID 18467054
CID 53236896
CID 53236896
CID 57437677
CID 57437677
CID 59251625
CID 59251625
CID 75985685
CID 75985685

Frequently Asked Questions

What is the IUPAC name of (2-ethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol?
The IUPAC name of (2-ethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol (CID 10694859) is (2-ethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol.
What is the SMILES notation for (2-ethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol?
The canonical SMILES for (2-ethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol is CCc1sccc1C(O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of (2-ethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol?
The InChIKey is ROPAQUWCNNBYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2OS/c1-2-27-25(18-19-33-27)28(32)26-20-31(21-30-26)29(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-21,28,32H,2H2,1H3.
What are the key properties of (2-ethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol?
(2-ethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol has a molecular weight of 450.61 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol is sourced from PubChem (CID 10694859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).