2-[2-(2-methylphenyl)-4-[6-(3-methyl-2-pyridinyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-(3-methyl-2-pyridinyl)pyridine

C42H31F3N4 — CID 59609409

IUPAC2-[2-(2-methylphenyl)-4-[6-(3-methyl-2-pyridinyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-(3-methyl-2-pyridinyl)pyridine
SMILESCc1ccccc1-c1cc(-c2cccc(-c3ncccc3C)n2)c(-c2ccccc2C(F)(F)F)cc1-c1cccc(-c2ncccc2C)n1
InChIInChI=1S/C42H31F3N4/c1-26-12-4-5-15-29(26)31-24-34(37-19-9-21-39(49-37)41-28(3)14-11-23-47-41)32(30-16-6-7-17-35(30)42(43,44)45)25-33(31)36-18-8-20-38(48-36)40-27(2)13-10-22-46-40/h4-25H,1-3H3
InChIKeyYTPBCFCMMQLEKW-UHFFFAOYSA-N
MW648.73 g/mol
LogP11.21
Rot. Bonds6

About 2-[2-(2-methylphenyl)-4-[6-(3-methyl-2-pyridinyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-(3-methyl-2-pyridinyl)pyridine

2-[2-(2-methylphenyl)-4-[6-(3-methyl-2-pyridinyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-(3-methyl-2-pyridinyl)pyridine (PubChem CID 59609409) has the molecular formula C42H31F3N4 and a molecular weight of 648.73 g/mol. Its IUPAC name is 2-[2-(2-methylphenyl)-4-[6-(3-methyl-2-pyridinyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-(3-methyl-2-pyridinyl)pyridine.

Molecular Properties

Compound Name2-[2-(2-methylphenyl)-4-[6-(3-methyl-2-pyridinyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-(3-methyl-2-pyridinyl)pyridine
PubChem CID59609409
Molecular FormulaC42H31F3N4
Molecular Weight648.73 g/mol
Exact Mass648.25
IUPAC Name2-[2-(2-methylphenyl)-4-[6-(3-methyl-2-pyridinyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-(3-methyl-2-pyridinyl)pyridine
SMILESCc1ccccc1-c1cc(-c2cccc(-c3ncccc3C)n2)c(-c2ccccc2C(F)(F)F)cc1-c1cccc(-c2ncccc2C)n1
InChIInChI=1S/C42H31F3N4/c1-26-12-4-5-15-29(26)31-24-34(37-19-9-21-39(49-37)41-28(3)14-11-23-47-41)32(30-16-6-7-17-35(30)42(43,44)45)25-33(31)36-18-8-20-38(48-36)40-27(2)13-10-22-46-40/h4-25H,1-3H3
InChIKeyYTPBCFCMMQLEKW-UHFFFAOYSA-N
XLogP11.21
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.73
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylphenyl)-4-[6-(3-methyl-2-pyridinyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-(3-methyl-2-pyridinyl)pyridine?
The IUPAC name of 2-[2-(2-methylphenyl)-4-[6-(3-methyl-2-pyridinyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-(3-methyl-2-pyridinyl)pyridine (CID 59609409) is 2-[2-(2-methylphenyl)-4-[6-(3-methyl-2-pyridinyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-(3-methyl-2-pyridinyl)pyridine.
What is the SMILES notation for 2-[2-(2-methylphenyl)-4-[6-(3-methyl-2-pyridinyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-(3-methyl-2-pyridinyl)pyridine?
The canonical SMILES for 2-[2-(2-methylphenyl)-4-[6-(3-methyl-2-pyridinyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-(3-methyl-2-pyridinyl)pyridine is Cc1ccccc1-c1cc(-c2cccc(-c3ncccc3C)n2)c(-c2ccccc2C(F)(F)F)cc1-c1cccc(-c2ncccc2C)n1.
What is the InChIKey of 2-[2-(2-methylphenyl)-4-[6-(3-methyl-2-pyridinyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-(3-methyl-2-pyridinyl)pyridine?
The InChIKey is YTPBCFCMMQLEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31F3N4/c1-26-12-4-5-15-29(26)31-24-34(37-19-9-21-39(49-37)41-28(3)14-11-23-47-41)32(30-16-6-7-17-35(30)42(43,44)45)25-33(31)36-18-8-20-38(48-36)40-27(2)13-10-22-46-40/h4-25H,1-3H3.
What are the key properties of 2-[2-(2-methylphenyl)-4-[6-(3-methyl-2-pyridinyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-(3-methyl-2-pyridinyl)pyridine?
2-[2-(2-methylphenyl)-4-[6-(3-methyl-2-pyridinyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-(3-methyl-2-pyridinyl)pyridine has a molecular weight of 648.73 g/mol, XLogP of 11.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylphenyl)-4-[6-(3-methyl-2-pyridinyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-(3-methyl-2-pyridinyl)pyridine is sourced from PubChem (CID 59609409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).