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

C31H30N2OS — CID 10696020

IUPAC(2,5-diethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol
SMILESCCc1cc(C(O)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c(CC)s1
InChIInChI=1S/C31H30N2OS/c1-3-26-20-27(29(4-2)35-26)30(34)28-21-33(22-32-28)31(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-22,30,34H,3-4H2,1-2H3
InChIKeyNWVDEFZEQXFSJU-UHFFFAOYSA-N
MW478.66 g/mol
LogP6.99
Rot. Bonds8

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

(2,5-diethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol (PubChem CID 10696020) has the molecular formula C31H30N2OS and a molecular weight of 478.66 g/mol. Its IUPAC name is (2,5-diethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol.

Molecular Properties

Compound Name(2,5-diethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol
PubChem CID10696020
Molecular FormulaC31H30N2OS
Molecular Weight478.66 g/mol
Exact Mass478.21
IUPAC Name(2,5-diethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol
SMILESCCc1cc(C(O)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c(CC)s1
InChIInChI=1S/C31H30N2OS/c1-3-26-20-27(29(4-2)35-26)30(34)28-21-33(22-32-28)31(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-22,30,34H,3-4H2,1-2H3
InChIKeyNWVDEFZEQXFSJU-UHFFFAOYSA-N
XLogP6.99
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 56.99
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-diethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol?
The IUPAC name of (2,5-diethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol (CID 10696020) is (2,5-diethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol.
What is the SMILES notation for (2,5-diethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol?
The canonical SMILES for (2,5-diethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol is CCc1cc(C(O)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c(CC)s1.
What is the InChIKey of (2,5-diethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol?
The InChIKey is NWVDEFZEQXFSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2OS/c1-3-26-20-27(29(4-2)35-26)30(34)28-21-33(22-32-28)31(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-22,30,34H,3-4H2,1-2H3.
What are the key properties of (2,5-diethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol?
(2,5-diethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol has a molecular weight of 478.66 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-diethylthiophen-3-yl)-(1-tritylimidazol-4-yl)methanol is sourced from PubChem (CID 10696020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).