2-[2,5-difluoro-4,6-bis(6-phenyl-2-pyridinyl)-3-(6-pyridin-2-yl-2-pyridinyl)phenyl]-6-pyridin-2-ylpyridine

C48H30F2N6 — CID 89296515

IUPAC2-[2,5-difluoro-4,6-bis(6-phenyl-2-pyridinyl)-3-(6-pyridin-2-yl-2-pyridinyl)phenyl]-6-pyridin-2-ylpyridine
SMILESFc1c(-c2cccc(-c3ccccc3)n2)c(-c2cccc(-c3ccccn3)n2)c(F)c(-c2cccc(-c3ccccn3)n2)c1-c1cccc(-c2ccccc2)n1
InChIInChI=1S/C48H30F2N6/c49-47-43(39-25-11-21-33(53-39)31-15-3-1-4-16-31)45(41-27-13-23-37(55-41)35-19-7-9-29-51-35)48(50)46(42-28-14-24-38(56-42)36-20-8-10-30-52-36)44(47)40-26-12-22-34(54-40)32-17-5-2-6-18-32/h1-30H
InChIKeyBRRQHQSBUQCSAQ-UHFFFAOYSA-N
MW728.81 g/mol
LogP11.67
Rot. Bonds8

About 2-[2,5-difluoro-4,6-bis(6-phenyl-2-pyridinyl)-3-(6-pyridin-2-yl-2-pyridinyl)phenyl]-6-pyridin-2-ylpyridine

2-[2,5-difluoro-4,6-bis(6-phenyl-2-pyridinyl)-3-(6-pyridin-2-yl-2-pyridinyl)phenyl]-6-pyridin-2-ylpyridine (PubChem CID 89296515) has the molecular formula C48H30F2N6 and a molecular weight of 728.81 g/mol. Its IUPAC name is 2-[2,5-difluoro-4,6-bis(6-phenyl-2-pyridinyl)-3-(6-pyridin-2-yl-2-pyridinyl)phenyl]-6-pyridin-2-ylpyridine.

Molecular Properties

Compound Name2-[2,5-difluoro-4,6-bis(6-phenyl-2-pyridinyl)-3-(6-pyridin-2-yl-2-pyridinyl)phenyl]-6-pyridin-2-ylpyridine
PubChem CID89296515
Molecular FormulaC48H30F2N6
Molecular Weight728.81 g/mol
Exact Mass728.25
IUPAC Name2-[2,5-difluoro-4,6-bis(6-phenyl-2-pyridinyl)-3-(6-pyridin-2-yl-2-pyridinyl)phenyl]-6-pyridin-2-ylpyridine
SMILESFc1c(-c2cccc(-c3ccccc3)n2)c(-c2cccc(-c3ccccn3)n2)c(F)c(-c2cccc(-c3ccccn3)n2)c1-c1cccc(-c2ccccc2)n1
InChIInChI=1S/C48H30F2N6/c49-47-43(39-25-11-21-33(53-39)31-15-3-1-4-16-31)45(41-27-13-23-37(55-41)35-19-7-9-29-51-35)48(50)46(42-28-14-24-38(56-42)36-20-8-10-30-52-36)44(47)40-26-12-22-34(54-40)32-17-5-2-6-18-32/h1-30H
InChIKeyBRRQHQSBUQCSAQ-UHFFFAOYSA-N
XLogP11.67
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.81
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-difluoro-4,6-bis(6-phenyl-2-pyridinyl)-3-(6-pyridin-2-yl-2-pyridinyl)phenyl]-6-pyridin-2-ylpyridine?
The IUPAC name of 2-[2,5-difluoro-4,6-bis(6-phenyl-2-pyridinyl)-3-(6-pyridin-2-yl-2-pyridinyl)phenyl]-6-pyridin-2-ylpyridine (CID 89296515) is 2-[2,5-difluoro-4,6-bis(6-phenyl-2-pyridinyl)-3-(6-pyridin-2-yl-2-pyridinyl)phenyl]-6-pyridin-2-ylpyridine.
What is the SMILES notation for 2-[2,5-difluoro-4,6-bis(6-phenyl-2-pyridinyl)-3-(6-pyridin-2-yl-2-pyridinyl)phenyl]-6-pyridin-2-ylpyridine?
The canonical SMILES for 2-[2,5-difluoro-4,6-bis(6-phenyl-2-pyridinyl)-3-(6-pyridin-2-yl-2-pyridinyl)phenyl]-6-pyridin-2-ylpyridine is Fc1c(-c2cccc(-c3ccccc3)n2)c(-c2cccc(-c3ccccn3)n2)c(F)c(-c2cccc(-c3ccccn3)n2)c1-c1cccc(-c2ccccc2)n1.
What is the InChIKey of 2-[2,5-difluoro-4,6-bis(6-phenyl-2-pyridinyl)-3-(6-pyridin-2-yl-2-pyridinyl)phenyl]-6-pyridin-2-ylpyridine?
The InChIKey is BRRQHQSBUQCSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30F2N6/c49-47-43(39-25-11-21-33(53-39)31-15-3-1-4-16-31)45(41-27-13-23-37(55-41)35-19-7-9-29-51-35)48(50)46(42-28-14-24-38(56-42)36-20-8-10-30-52-36)44(47)40-26-12-22-34(54-40)32-17-5-2-6-18-32/h1-30H.
What are the key properties of 2-[2,5-difluoro-4,6-bis(6-phenyl-2-pyridinyl)-3-(6-pyridin-2-yl-2-pyridinyl)phenyl]-6-pyridin-2-ylpyridine?
2-[2,5-difluoro-4,6-bis(6-phenyl-2-pyridinyl)-3-(6-pyridin-2-yl-2-pyridinyl)phenyl]-6-pyridin-2-ylpyridine has a molecular weight of 728.81 g/mol, XLogP of 11.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-difluoro-4,6-bis(6-phenyl-2-pyridinyl)-3-(6-pyridin-2-yl-2-pyridinyl)phenyl]-6-pyridin-2-ylpyridine is sourced from PubChem (CID 89296515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).