4-tert-butyl-2-[5-[[3-(4-tert-butyl-2-pyridinyl)-4-fluorophenyl]-phenylphosphoryl]-2-fluorophenyl]pyridine

C36H35F2N2OP — CID 58661096

IUPAC4-tert-butyl-2-[5-[[3-(4-tert-butyl-2-pyridinyl)-4-fluorophenyl]-phenylphosphoryl]-2-fluorophenyl]pyridine
SMILESCC(C)(C)c1ccnc(-c2cc(P(=O)(c3ccccc3)c3ccc(F)c(-c4cc(C(C)(C)C)ccn4)c3)ccc2F)c1
InChIInChI=1S/C36H35F2N2OP/c1-35(2,3)24-16-18-39-33(20-24)29-22-27(12-14-31(29)37)42(41,26-10-8-7-9-11-26)28-13-15-32(38)30(23-28)34-21-25(17-19-40-34)36(4,5)6/h7-23H,1-6H3
InChIKeyZRYSQXHGBYJESQ-UHFFFAOYSA-N
MW580.66 g/mol
LogP8.32
Rot. Bonds5

About 4-tert-butyl-2-[5-[[3-(4-tert-butyl-2-pyridinyl)-4-fluorophenyl]-phenylphosphoryl]-2-fluorophenyl]pyridine

4-tert-butyl-2-[5-[[3-(4-tert-butyl-2-pyridinyl)-4-fluorophenyl]-phenylphosphoryl]-2-fluorophenyl]pyridine (PubChem CID 58661096) has the molecular formula C36H35F2N2OP and a molecular weight of 580.66 g/mol. Its IUPAC name is 4-tert-butyl-2-[5-[[3-(4-tert-butyl-2-pyridinyl)-4-fluorophenyl]-phenylphosphoryl]-2-fluorophenyl]pyridine.

Molecular Properties

Compound Name4-tert-butyl-2-[5-[[3-(4-tert-butyl-2-pyridinyl)-4-fluorophenyl]-phenylphosphoryl]-2-fluorophenyl]pyridine
PubChem CID58661096
Molecular FormulaC36H35F2N2OP
Molecular Weight580.66 g/mol
Exact Mass580.25
IUPAC Name4-tert-butyl-2-[5-[[3-(4-tert-butyl-2-pyridinyl)-4-fluorophenyl]-phenylphosphoryl]-2-fluorophenyl]pyridine
SMILESCC(C)(C)c1ccnc(-c2cc(P(=O)(c3ccccc3)c3ccc(F)c(-c4cc(C(C)(C)C)ccn4)c3)ccc2F)c1
InChIInChI=1S/C36H35F2N2OP/c1-35(2,3)24-16-18-39-33(20-24)29-22-27(12-14-31(29)37)42(41,26-10-8-7-9-11-26)28-13-15-32(38)30(23-28)34-21-25(17-19-40-34)36(4,5)6/h7-23H,1-6H3
InChIKeyZRYSQXHGBYJESQ-UHFFFAOYSA-N
XLogP8.32
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-2-(4-chloro-2-fluorophenyl)pyridine
CID 157299059
2-(2-fluorophenyl)-4-(trifluoromethyl)pyridine
CID 175224381
tris(4-tert-butyl-2-(3-phenylphenyl)pyridine);iridium(3+)
CID 161156371
2-(2-fluorophenyl)-4-phenylpyridine
CID 54208390
4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;carbanide;platinum(2+)
CID 10962043
2-[3-diphenylphosphoryl-6-(4-diphenylphosphoryl-3,5-difluoro-2-pyridin-2-ylphenyl)-2,4-difluorophenyl]pyridine
CID 177491180
4-tert-butyl-1-fluoro-2-(2-fluorophenyl)benzene
CID 58049398
2-(4-fluorophenyl)-4-(2-phenylpropan-2-yl)pyridine
CID 162708789
4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;chlororhenium;methanone
CID 164886835
3-fluoro-6-[(6-fluoro-9,9-dimethylfluoren-3-yl)-phenylphosphoryl]-9,9-dimethylfluorene
CID 134596149
4-tert-butyl-2-(6-phenyldibenzofuran-4-yl)pyridine
CID 166573800
2-(4-tert-butyl-2-pyridinyl)-6-(6-pyridin-2-yl-2-pyridinyl)pyridine
CID 15827510

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[5-[[3-(4-tert-butyl-2-pyridinyl)-4-fluorophenyl]-phenylphosphoryl]-2-fluorophenyl]pyridine?
The IUPAC name of 4-tert-butyl-2-[5-[[3-(4-tert-butyl-2-pyridinyl)-4-fluorophenyl]-phenylphosphoryl]-2-fluorophenyl]pyridine (CID 58661096) is 4-tert-butyl-2-[5-[[3-(4-tert-butyl-2-pyridinyl)-4-fluorophenyl]-phenylphosphoryl]-2-fluorophenyl]pyridine.
What is the SMILES notation for 4-tert-butyl-2-[5-[[3-(4-tert-butyl-2-pyridinyl)-4-fluorophenyl]-phenylphosphoryl]-2-fluorophenyl]pyridine?
The canonical SMILES for 4-tert-butyl-2-[5-[[3-(4-tert-butyl-2-pyridinyl)-4-fluorophenyl]-phenylphosphoryl]-2-fluorophenyl]pyridine is CC(C)(C)c1ccnc(-c2cc(P(=O)(c3ccccc3)c3ccc(F)c(-c4cc(C(C)(C)C)ccn4)c3)ccc2F)c1.
What is the InChIKey of 4-tert-butyl-2-[5-[[3-(4-tert-butyl-2-pyridinyl)-4-fluorophenyl]-phenylphosphoryl]-2-fluorophenyl]pyridine?
The InChIKey is ZRYSQXHGBYJESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F2N2OP/c1-35(2,3)24-16-18-39-33(20-24)29-22-27(12-14-31(29)37)42(41,26-10-8-7-9-11-26)28-13-15-32(38)30(23-28)34-21-25(17-19-40-34)36(4,5)6/h7-23H,1-6H3.
What are the key properties of 4-tert-butyl-2-[5-[[3-(4-tert-butyl-2-pyridinyl)-4-fluorophenyl]-phenylphosphoryl]-2-fluorophenyl]pyridine?
4-tert-butyl-2-[5-[[3-(4-tert-butyl-2-pyridinyl)-4-fluorophenyl]-phenylphosphoryl]-2-fluorophenyl]pyridine has a molecular weight of 580.66 g/mol, XLogP of 8.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[5-[[3-(4-tert-butyl-2-pyridinyl)-4-fluorophenyl]-phenylphosphoryl]-2-fluorophenyl]pyridine is sourced from PubChem (CID 58661096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).