2-[4-(3,5-ditert-butylphenyl)-6-[3-(2,3,4,5,6-pentafluoro-N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol

C42H36F5N3O — CID 136600913

IUPAC2-[4-(3,5-ditert-butylphenyl)-6-[3-(2,3,4,5,6-pentafluoro-N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol
SMILESCC(C)(C)c1cc(-c2cc(-c3cccc(N(c4ccccn4)c4c(F)c(F)c(F)c(F)c4F)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C42H36F5N3O/c1-41(2,3)27-18-25(19-28(23-27)42(4,5)6)26-21-31(49-32(22-26)30-14-7-8-15-33(30)51)24-12-11-13-29(20-24)50(34-16-9-10-17-48-34)40-38(46)36(44)35(43)37(45)39(40)47/h7-23,51H,1-6H3
InChIKeyKQMRTJWCMUBYLD-UHFFFAOYSA-N
MW693.76 g/mol
LogP11.94
Rot. Bonds6

About 2-[4-(3,5-ditert-butylphenyl)-6-[3-(2,3,4,5,6-pentafluoro-N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol

2-[4-(3,5-ditert-butylphenyl)-6-[3-(2,3,4,5,6-pentafluoro-N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol (PubChem CID 136600913) has the molecular formula C42H36F5N3O and a molecular weight of 693.76 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butylphenyl)-6-[3-(2,3,4,5,6-pentafluoro-N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol.

Molecular Properties

Compound Name2-[4-(3,5-ditert-butylphenyl)-6-[3-(2,3,4,5,6-pentafluoro-N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol
PubChem CID136600913
Molecular FormulaC42H36F5N3O
Molecular Weight693.76 g/mol
Exact Mass693.28
IUPAC Name2-[4-(3,5-ditert-butylphenyl)-6-[3-(2,3,4,5,6-pentafluoro-N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol
SMILESCC(C)(C)c1cc(-c2cc(-c3cccc(N(c4ccccn4)c4c(F)c(F)c(F)c(F)c4F)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C42H36F5N3O/c1-41(2,3)27-18-25(19-28(23-27)42(4,5)6)26-21-31(49-32(22-26)30-14-7-8-15-33(30)51)24-12-11-13-29(20-24)50(34-16-9-10-17-48-34)40-38(46)36(44)35(43)37(45)39(40)47/h7-23,51H,1-6H3
InChIKeyKQMRTJWCMUBYLD-UHFFFAOYSA-N
XLogP11.94
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.76
LogP ≤ 511.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[3-(2,3,4,5,6-pentafluoro-N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol?
The IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[3-(2,3,4,5,6-pentafluoro-N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol (CID 136600913) is 2-[4-(3,5-ditert-butylphenyl)-6-[3-(2,3,4,5,6-pentafluoro-N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol.
What is the SMILES notation for 2-[4-(3,5-ditert-butylphenyl)-6-[3-(2,3,4,5,6-pentafluoro-N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol?
The canonical SMILES for 2-[4-(3,5-ditert-butylphenyl)-6-[3-(2,3,4,5,6-pentafluoro-N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol is CC(C)(C)c1cc(-c2cc(-c3cccc(N(c4ccccn4)c4c(F)c(F)c(F)c(F)c4F)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[4-(3,5-ditert-butylphenyl)-6-[3-(2,3,4,5,6-pentafluoro-N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol?
The InChIKey is KQMRTJWCMUBYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36F5N3O/c1-41(2,3)27-18-25(19-28(23-27)42(4,5)6)26-21-31(49-32(22-26)30-14-7-8-15-33(30)51)24-12-11-13-29(20-24)50(34-16-9-10-17-48-34)40-38(46)36(44)35(43)37(45)39(40)47/h7-23,51H,1-6H3.
What are the key properties of 2-[4-(3,5-ditert-butylphenyl)-6-[3-(2,3,4,5,6-pentafluoro-N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol?
2-[4-(3,5-ditert-butylphenyl)-6-[3-(2,3,4,5,6-pentafluoro-N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol has a molecular weight of 693.76 g/mol, XLogP of 11.94, 6 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-[3-(2,3,4,5,6-pentafluoro-N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol is sourced from PubChem (CID 136600913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).