2-[4-(3,5-ditert-butylphenyl)-6-(6-ethenyl-2-fluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol

C37H36FN3O — CID 137166838

IUPAC2-[4-(3,5-ditert-butylphenyl)-6-(6-ethenyl-2-fluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol
SMILESC=Cc1nc(F)c(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3ccccc3O)n2)cc1-c1ccccn1
InChIInChI=1S/C37H36FN3O/c1-8-30-28(31-14-11-12-16-39-31)22-29(35(38)41-30)33-20-24(19-32(40-33)27-13-9-10-15-34(27)42)23-17-25(36(2,3)4)21-26(18-23)37(5,6)7/h8-22,42H,1H2,2-7H3
InChIKeyBAHONKWQRYSZND-UHFFFAOYSA-N
MW557.71 g/mol
LogP9.62
Rot. Bonds5

About 2-[4-(3,5-ditert-butylphenyl)-6-(6-ethenyl-2-fluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol

2-[4-(3,5-ditert-butylphenyl)-6-(6-ethenyl-2-fluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol (PubChem CID 137166838) has the molecular formula C37H36FN3O and a molecular weight of 557.71 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butylphenyl)-6-(6-ethenyl-2-fluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol.

Molecular Properties

Compound Name2-[4-(3,5-ditert-butylphenyl)-6-(6-ethenyl-2-fluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol
PubChem CID137166838
Molecular FormulaC37H36FN3O
Molecular Weight557.71 g/mol
Exact Mass557.28
IUPAC Name2-[4-(3,5-ditert-butylphenyl)-6-(6-ethenyl-2-fluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol
SMILESC=Cc1nc(F)c(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3ccccc3O)n2)cc1-c1ccccn1
InChIInChI=1S/C37H36FN3O/c1-8-30-28(31-14-11-12-16-39-31)22-29(35(38)41-30)33-20-24(19-32(40-33)27-13-9-10-15-34(27)42)23-17-25(36(2,3)4)21-26(18-23)37(5,6)7/h8-22,42H,1H2,2-7H3
InChIKeyBAHONKWQRYSZND-UHFFFAOYSA-N
XLogP9.62
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.71
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(3,5-ditert-butylphenyl)-6-(6-ethenyl-2-fluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol with MolForge

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Related Compounds

3-[(7R,8R,9aR)-7,8-dimethyl-2-(quinolin-4-ylmethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
CID 16094382
3-[(7R,8R,9aR)-7,8-dimethyl-2-(pyridin-2-ylmethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
CID 16094383
3-(4-Phenyl-6-pyridin-4-yl-2-pyridinyl)phenol
CID 46861757
3-(2-Phenyl-6-pyridin-4-yl-4-pyridinyl)phenol
CID 46887284
4-[6-(4-Hydroxyphenyl)-4-pyridin-3-yl-2-pyridinyl]phenol
CID 137091044
1,1-Bis(2-fluoro-3-pyridinyl)-2-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol
CID 137647028
3-[(E)-2-[2-(5-fluoro-2-hydroxyphenyl)-4-pyridinyl]ethenyl]-N'-hydroxybenzenecarboximidamide
CID 155512092
6-[(4-Fluorophenyl)-piperidin-1-ylmethyl]isoquinolin-5-ol
CID 162656852
3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenol
CID 118352515
4-(4-Phenyl-6-pyridin-3-yl-2-pyridinyl)phenol
CID 136086714
4-(2-Phenyl-6-pyridin-4-yl-4-pyridinyl)phenol
CID 136086715
2-[4-[(E)-2-(4-aminophenyl)ethenyl]-2-pyridinyl]-4-fluorophenol
CID 155516972

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-(6-ethenyl-2-fluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol?
The IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-(6-ethenyl-2-fluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol (CID 137166838) is 2-[4-(3,5-ditert-butylphenyl)-6-(6-ethenyl-2-fluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol.
What is the SMILES notation for 2-[4-(3,5-ditert-butylphenyl)-6-(6-ethenyl-2-fluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol?
The canonical SMILES for 2-[4-(3,5-ditert-butylphenyl)-6-(6-ethenyl-2-fluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol is C=Cc1nc(F)c(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3ccccc3O)n2)cc1-c1ccccn1.
What is the InChIKey of 2-[4-(3,5-ditert-butylphenyl)-6-(6-ethenyl-2-fluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol?
The InChIKey is BAHONKWQRYSZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN3O/c1-8-30-28(31-14-11-12-16-39-31)22-29(35(38)41-30)33-20-24(19-32(40-33)27-13-9-10-15-34(27)42)23-17-25(36(2,3)4)21-26(18-23)37(5,6)7/h8-22,42H,1H2,2-7H3.
What are the key properties of 2-[4-(3,5-ditert-butylphenyl)-6-(6-ethenyl-2-fluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol?
2-[4-(3,5-ditert-butylphenyl)-6-(6-ethenyl-2-fluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol has a molecular weight of 557.71 g/mol, XLogP of 9.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-ditert-butylphenyl)-6-(6-ethenyl-2-fluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol is sourced from PubChem (CID 137166838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).