4-(4-tert-butyl-2,6-diphenylphenyl)-2-chloropyridine

C27H24ClN — CID 146704594

IUPAC4-(4-tert-butyl-2,6-diphenylphenyl)-2-chloropyridine
SMILESCC(C)(C)c1cc(-c2ccccc2)c(-c2ccnc(Cl)c2)c(-c2ccccc2)c1
InChIInChI=1S/C27H24ClN/c1-27(2,3)22-17-23(19-10-6-4-7-11-19)26(21-14-15-29-25(28)16-21)24(18-22)20-12-8-5-9-13-20/h4-18H,1-3H3
InChIKeyQXDLAHBMHZMGLO-UHFFFAOYSA-N
MW397.95 g/mol
LogP8.03
Rot. Bonds3

About 4-(4-tert-butyl-2,6-diphenylphenyl)-2-chloropyridine

4-(4-tert-butyl-2,6-diphenylphenyl)-2-chloropyridine (PubChem CID 146704594) has the molecular formula C27H24ClN and a molecular weight of 397.95 g/mol. Its IUPAC name is 4-(4-tert-butyl-2,6-diphenylphenyl)-2-chloropyridine.

Molecular Properties

Compound Name4-(4-tert-butyl-2,6-diphenylphenyl)-2-chloropyridine
PubChem CID146704594
Molecular FormulaC27H24ClN
Molecular Weight397.95 g/mol
Exact Mass397.16
IUPAC Name4-(4-tert-butyl-2,6-diphenylphenyl)-2-chloropyridine
SMILESCC(C)(C)c1cc(-c2ccccc2)c(-c2ccnc(Cl)c2)c(-c2ccccc2)c1
InChIInChI=1S/C27H24ClN/c1-27(2,3)22-17-23(19-10-6-4-7-11-19)26(21-14-15-29-25(28)16-21)24(18-22)20-12-8-5-9-13-20/h4-18H,1-3H3
InChIKeyQXDLAHBMHZMGLO-UHFFFAOYSA-N
XLogP8.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.95
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-2,6-diphenylphenyl)-2-chloropyridine?
The IUPAC name of 4-(4-tert-butyl-2,6-diphenylphenyl)-2-chloropyridine (CID 146704594) is 4-(4-tert-butyl-2,6-diphenylphenyl)-2-chloropyridine.
What is the SMILES notation for 4-(4-tert-butyl-2,6-diphenylphenyl)-2-chloropyridine?
The canonical SMILES for 4-(4-tert-butyl-2,6-diphenylphenyl)-2-chloropyridine is CC(C)(C)c1cc(-c2ccccc2)c(-c2ccnc(Cl)c2)c(-c2ccccc2)c1.
What is the InChIKey of 4-(4-tert-butyl-2,6-diphenylphenyl)-2-chloropyridine?
The InChIKey is QXDLAHBMHZMGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN/c1-27(2,3)22-17-23(19-10-6-4-7-11-19)26(21-14-15-29-25(28)16-21)24(18-22)20-12-8-5-9-13-20/h4-18H,1-3H3.
What are the key properties of 4-(4-tert-butyl-2,6-diphenylphenyl)-2-chloropyridine?
4-(4-tert-butyl-2,6-diphenylphenyl)-2-chloropyridine has a molecular weight of 397.95 g/mol, XLogP of 8.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-2,6-diphenylphenyl)-2-chloropyridine is sourced from PubChem (CID 146704594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).