2-(4-chloro-3-pyridinyl)-3-[4-phenyl-5-(2,4,6-tritert-butylphenyl)-1H-imidazol-2-yl]pyridine

C37H41ClN4 — CID 176776059

IUPAC2-(4-chloro-3-pyridinyl)-3-[4-phenyl-5-(2,4,6-tritert-butylphenyl)-1H-imidazol-2-yl]pyridine
SMILESCC(C)(C)c1cc(C(C)(C)C)c(-c2[nH]c(-c3cccnc3-c3cnccc3Cl)nc2-c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C37H41ClN4/c1-35(2,3)24-20-27(36(4,5)6)30(28(21-24)37(7,8)9)33-31(23-14-11-10-12-15-23)41-34(42-33)25-16-13-18-40-32(25)26-22-39-19-17-29(26)38/h10-22H,1-9H3,(H,41,42)
InChIKeyVWGHVGXPUHIDEE-UHFFFAOYSA-N
MW577.22 g/mol
LogP10.41
Rot. Bonds4

About 2-(4-chloro-3-pyridinyl)-3-[4-phenyl-5-(2,4,6-tritert-butylphenyl)-1H-imidazol-2-yl]pyridine

2-(4-chloro-3-pyridinyl)-3-[4-phenyl-5-(2,4,6-tritert-butylphenyl)-1H-imidazol-2-yl]pyridine (PubChem CID 176776059) has the molecular formula C37H41ClN4 and a molecular weight of 577.22 g/mol. Its IUPAC name is 2-(4-chloro-3-pyridinyl)-3-[4-phenyl-5-(2,4,6-tritert-butylphenyl)-1H-imidazol-2-yl]pyridine.

Molecular Properties

Compound Name2-(4-chloro-3-pyridinyl)-3-[4-phenyl-5-(2,4,6-tritert-butylphenyl)-1H-imidazol-2-yl]pyridine
PubChem CID176776059
Molecular FormulaC37H41ClN4
Molecular Weight577.22 g/mol
Exact Mass576.30
IUPAC Name2-(4-chloro-3-pyridinyl)-3-[4-phenyl-5-(2,4,6-tritert-butylphenyl)-1H-imidazol-2-yl]pyridine
SMILESCC(C)(C)c1cc(C(C)(C)C)c(-c2[nH]c(-c3cccnc3-c3cnccc3Cl)nc2-c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C37H41ClN4/c1-35(2,3)24-20-27(36(4,5)6)30(28(21-24)37(7,8)9)33-31(23-14-11-10-12-15-23)41-34(42-33)25-16-13-18-40-32(25)26-22-39-19-17-29(26)38/h10-22H,1-9H3,(H,41,42)
InChIKeyVWGHVGXPUHIDEE-UHFFFAOYSA-N
XLogP10.41
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.22
LogP ≤ 510.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-pyridinyl)-3-[4-phenyl-5-(2,4,6-tritert-butylphenyl)-1H-imidazol-2-yl]pyridine?
The IUPAC name of 2-(4-chloro-3-pyridinyl)-3-[4-phenyl-5-(2,4,6-tritert-butylphenyl)-1H-imidazol-2-yl]pyridine (CID 176776059) is 2-(4-chloro-3-pyridinyl)-3-[4-phenyl-5-(2,4,6-tritert-butylphenyl)-1H-imidazol-2-yl]pyridine.
What is the SMILES notation for 2-(4-chloro-3-pyridinyl)-3-[4-phenyl-5-(2,4,6-tritert-butylphenyl)-1H-imidazol-2-yl]pyridine?
The canonical SMILES for 2-(4-chloro-3-pyridinyl)-3-[4-phenyl-5-(2,4,6-tritert-butylphenyl)-1H-imidazol-2-yl]pyridine is CC(C)(C)c1cc(C(C)(C)C)c(-c2[nH]c(-c3cccnc3-c3cnccc3Cl)nc2-c2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of 2-(4-chloro-3-pyridinyl)-3-[4-phenyl-5-(2,4,6-tritert-butylphenyl)-1H-imidazol-2-yl]pyridine?
The InChIKey is VWGHVGXPUHIDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClN4/c1-35(2,3)24-20-27(36(4,5)6)30(28(21-24)37(7,8)9)33-31(23-14-11-10-12-15-23)41-34(42-33)25-16-13-18-40-32(25)26-22-39-19-17-29(26)38/h10-22H,1-9H3,(H,41,42).
What are the key properties of 2-(4-chloro-3-pyridinyl)-3-[4-phenyl-5-(2,4,6-tritert-butylphenyl)-1H-imidazol-2-yl]pyridine?
2-(4-chloro-3-pyridinyl)-3-[4-phenyl-5-(2,4,6-tritert-butylphenyl)-1H-imidazol-2-yl]pyridine has a molecular weight of 577.22 g/mol, XLogP of 10.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-pyridinyl)-3-[4-phenyl-5-(2,4,6-tritert-butylphenyl)-1H-imidazol-2-yl]pyridine is sourced from PubChem (CID 176776059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).