2-[6-[2,5-bis(2-methylphenyl)-4-(6-pyridin-2-yl-2-pyridinyl)phenyl]-2-pyridinyl]-3-(trifluoromethyl)pyridine

C41H29F3N4 — CID 59609372

IUPAC2-[6-[2,5-bis(2-methylphenyl)-4-(6-pyridin-2-yl-2-pyridinyl)phenyl]-2-pyridinyl]-3-(trifluoromethyl)pyridine
SMILESCc1ccccc1-c1cc(-c2cccc(-c3ncccc3C(F)(F)F)n2)c(-c2ccccc2C)cc1-c1cccc(-c2ccccn2)n1
InChIInChI=1S/C41H29F3N4/c1-26-12-3-5-14-28(26)30-25-33(36-19-10-21-39(48-36)40-34(41(42,43)44)16-11-23-46-40)31(29-15-6-4-13-27(29)2)24-32(30)35-18-9-20-38(47-35)37-17-7-8-22-45-37/h3-25H,1-2H3
InChIKeyIGLLNWQJACZWDV-UHFFFAOYSA-N
MW634.71 g/mol
LogP10.90
Rot. Bonds6

About 2-[6-[2,5-bis(2-methylphenyl)-4-(6-pyridin-2-yl-2-pyridinyl)phenyl]-2-pyridinyl]-3-(trifluoromethyl)pyridine

2-[6-[2,5-bis(2-methylphenyl)-4-(6-pyridin-2-yl-2-pyridinyl)phenyl]-2-pyridinyl]-3-(trifluoromethyl)pyridine (PubChem CID 59609372) has the molecular formula C41H29F3N4 and a molecular weight of 634.71 g/mol. Its IUPAC name is 2-[6-[2,5-bis(2-methylphenyl)-4-(6-pyridin-2-yl-2-pyridinyl)phenyl]-2-pyridinyl]-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[6-[2,5-bis(2-methylphenyl)-4-(6-pyridin-2-yl-2-pyridinyl)phenyl]-2-pyridinyl]-3-(trifluoromethyl)pyridine
PubChem CID59609372
Molecular FormulaC41H29F3N4
Molecular Weight634.71 g/mol
Exact Mass634.23
IUPAC Name2-[6-[2,5-bis(2-methylphenyl)-4-(6-pyridin-2-yl-2-pyridinyl)phenyl]-2-pyridinyl]-3-(trifluoromethyl)pyridine
SMILESCc1ccccc1-c1cc(-c2cccc(-c3ncccc3C(F)(F)F)n2)c(-c2ccccc2C)cc1-c1cccc(-c2ccccn2)n1
InChIInChI=1S/C41H29F3N4/c1-26-12-3-5-14-28(26)30-25-33(36-19-10-21-39(48-36)40-34(41(42,43)44)16-11-23-46-40)31(29-15-6-4-13-27(29)2)24-32(30)35-18-9-20-38(47-35)37-17-7-8-22-45-37/h3-25H,1-2H3
InChIKeyIGLLNWQJACZWDV-UHFFFAOYSA-N
XLogP10.90
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.71
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2,5-bis(2-methylphenyl)-4-(6-pyridin-2-yl-2-pyridinyl)phenyl]-2-pyridinyl]-3-(trifluoromethyl)pyridine?
The IUPAC name of 2-[6-[2,5-bis(2-methylphenyl)-4-(6-pyridin-2-yl-2-pyridinyl)phenyl]-2-pyridinyl]-3-(trifluoromethyl)pyridine (CID 59609372) is 2-[6-[2,5-bis(2-methylphenyl)-4-(6-pyridin-2-yl-2-pyridinyl)phenyl]-2-pyridinyl]-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[6-[2,5-bis(2-methylphenyl)-4-(6-pyridin-2-yl-2-pyridinyl)phenyl]-2-pyridinyl]-3-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[6-[2,5-bis(2-methylphenyl)-4-(6-pyridin-2-yl-2-pyridinyl)phenyl]-2-pyridinyl]-3-(trifluoromethyl)pyridine is Cc1ccccc1-c1cc(-c2cccc(-c3ncccc3C(F)(F)F)n2)c(-c2ccccc2C)cc1-c1cccc(-c2ccccn2)n1.
What is the InChIKey of 2-[6-[2,5-bis(2-methylphenyl)-4-(6-pyridin-2-yl-2-pyridinyl)phenyl]-2-pyridinyl]-3-(trifluoromethyl)pyridine?
The InChIKey is IGLLNWQJACZWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29F3N4/c1-26-12-3-5-14-28(26)30-25-33(36-19-10-21-39(48-36)40-34(41(42,43)44)16-11-23-46-40)31(29-15-6-4-13-27(29)2)24-32(30)35-18-9-20-38(47-35)37-17-7-8-22-45-37/h3-25H,1-2H3.
What are the key properties of 2-[6-[2,5-bis(2-methylphenyl)-4-(6-pyridin-2-yl-2-pyridinyl)phenyl]-2-pyridinyl]-3-(trifluoromethyl)pyridine?
2-[6-[2,5-bis(2-methylphenyl)-4-(6-pyridin-2-yl-2-pyridinyl)phenyl]-2-pyridinyl]-3-(trifluoromethyl)pyridine has a molecular weight of 634.71 g/mol, XLogP of 10.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2,5-bis(2-methylphenyl)-4-(6-pyridin-2-yl-2-pyridinyl)phenyl]-2-pyridinyl]-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 59609372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).