2,3,4-tris[2-(2,5-dimethylphenyl)phenyl]pyridine

C47H41N — CID 126618435

IUPAC2,3,4-tris[2-(2,5-dimethylphenyl)phenyl]pyridine
SMILESCc1ccc(C)c(-c2ccccc2-c2ccnc(-c3ccccc3-c3cc(C)ccc3C)c2-c2ccccc2-c2cc(C)ccc2C)c1
InChIInChI=1S/C47H41N/c1-30-19-22-33(4)43(27-30)37-14-8-7-13-36(37)41-25-26-48-47(42-18-12-10-16-39(42)45-29-32(3)21-24-35(45)6)46(41)40-17-11-9-15-38(40)44-28-31(2)20-23-34(44)5/h7-29H,1-6H3
InChIKeyVKMSSXBOFLXLSE-UHFFFAOYSA-N
MW619.85 g/mol
LogP12.93
Rot. Bonds6

About 2,3,4-tris[2-(2,5-dimethylphenyl)phenyl]pyridine

2,3,4-tris[2-(2,5-dimethylphenyl)phenyl]pyridine (PubChem CID 126618435) has the molecular formula C47H41N and a molecular weight of 619.85 g/mol. Its IUPAC name is 2,3,4-tris[2-(2,5-dimethylphenyl)phenyl]pyridine.

Molecular Properties

Compound Name2,3,4-tris[2-(2,5-dimethylphenyl)phenyl]pyridine
PubChem CID126618435
Molecular FormulaC47H41N
Molecular Weight619.85 g/mol
Exact Mass619.32
IUPAC Name2,3,4-tris[2-(2,5-dimethylphenyl)phenyl]pyridine
SMILESCc1ccc(C)c(-c2ccccc2-c2ccnc(-c3ccccc3-c3cc(C)ccc3C)c2-c2ccccc2-c2cc(C)ccc2C)c1
InChIInChI=1S/C47H41N/c1-30-19-22-33(4)43(27-30)37-14-8-7-13-36(37)41-25-26-48-47(42-18-12-10-16-39(42)45-29-32(3)21-24-35(45)6)46(41)40-17-11-9-15-38(40)44-28-31(2)20-23-34(44)5/h7-29H,1-6H3
InChIKeyVKMSSXBOFLXLSE-UHFFFAOYSA-N
XLogP12.93
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.85
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris[2-(2,5-dimethylphenyl)phenyl]pyridine?
The IUPAC name of 2,3,4-tris[2-(2,5-dimethylphenyl)phenyl]pyridine (CID 126618435) is 2,3,4-tris[2-(2,5-dimethylphenyl)phenyl]pyridine.
What is the SMILES notation for 2,3,4-tris[2-(2,5-dimethylphenyl)phenyl]pyridine?
The canonical SMILES for 2,3,4-tris[2-(2,5-dimethylphenyl)phenyl]pyridine is Cc1ccc(C)c(-c2ccccc2-c2ccnc(-c3ccccc3-c3cc(C)ccc3C)c2-c2ccccc2-c2cc(C)ccc2C)c1.
What is the InChIKey of 2,3,4-tris[2-(2,5-dimethylphenyl)phenyl]pyridine?
The InChIKey is VKMSSXBOFLXLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41N/c1-30-19-22-33(4)43(27-30)37-14-8-7-13-36(37)41-25-26-48-47(42-18-12-10-16-39(42)45-29-32(3)21-24-35(45)6)46(41)40-17-11-9-15-38(40)44-28-31(2)20-23-34(44)5/h7-29H,1-6H3.
What are the key properties of 2,3,4-tris[2-(2,5-dimethylphenyl)phenyl]pyridine?
2,3,4-tris[2-(2,5-dimethylphenyl)phenyl]pyridine has a molecular weight of 619.85 g/mol, XLogP of 12.93, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris[2-(2,5-dimethylphenyl)phenyl]pyridine is sourced from PubChem (CID 126618435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).