2-[[6-[fluoro-bis[6-[(2-hydroxyphenyl)methyl]-2-pyridinyl]methyl]-2-pyridinyl]methyl]phenol

C37H30FN3O3 — CID 58106644

IUPAC2-[[6-[fluoro-bis[6-[(2-hydroxyphenyl)methyl]-2-pyridinyl]methyl]-2-pyridinyl]methyl]phenol
SMILESOc1ccccc1Cc1cccc(C(F)(c2cccc(Cc3ccccc3O)n2)c2cccc(Cc3ccccc3O)n2)n1
InChIInChI=1S/C37H30FN3O3/c38-37(34-19-7-13-28(39-34)22-25-10-1-4-16-31(25)42,35-20-8-14-29(40-35)23-26-11-2-5-17-32(26)43)36-21-9-15-30(41-36)24-27-12-3-6-18-33(27)44/h1-21,42-44H,22-24H2
InChIKeyUPLBJCZYRCSIRI-UHFFFAOYSA-N
MW583.66 g/mol
LogP7.02
Rot. Bonds9

About 2-[[6-[fluoro-bis[6-[(2-hydroxyphenyl)methyl]-2-pyridinyl]methyl]-2-pyridinyl]methyl]phenol

2-[[6-[fluoro-bis[6-[(2-hydroxyphenyl)methyl]-2-pyridinyl]methyl]-2-pyridinyl]methyl]phenol (PubChem CID 58106644) has the molecular formula C37H30FN3O3 and a molecular weight of 583.66 g/mol. Its IUPAC name is 2-[[6-[fluoro-bis[6-[(2-hydroxyphenyl)methyl]-2-pyridinyl]methyl]-2-pyridinyl]methyl]phenol.

Molecular Properties

Compound Name2-[[6-[fluoro-bis[6-[(2-hydroxyphenyl)methyl]-2-pyridinyl]methyl]-2-pyridinyl]methyl]phenol
PubChem CID58106644
Molecular FormulaC37H30FN3O3
Molecular Weight583.66 g/mol
Exact Mass583.23
IUPAC Name2-[[6-[fluoro-bis[6-[(2-hydroxyphenyl)methyl]-2-pyridinyl]methyl]-2-pyridinyl]methyl]phenol
SMILESOc1ccccc1Cc1cccc(C(F)(c2cccc(Cc3ccccc3O)n2)c2cccc(Cc3ccccc3O)n2)n1
InChIInChI=1S/C37H30FN3O3/c38-37(34-19-7-13-28(39-34)22-25-10-1-4-16-31(25)42,35-20-8-14-29(40-35)23-26-11-2-5-17-32(26)43)36-21-9-15-30(41-36)24-27-12-3-6-18-33(27)44/h1-21,42-44H,22-24H2
InChIKeyUPLBJCZYRCSIRI-UHFFFAOYSA-N
XLogP7.02
TPSA99.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[fluoro-bis[6-[(2-hydroxyphenyl)methyl]-2-pyridinyl]methyl]-2-pyridinyl]methyl]phenol?
The IUPAC name of 2-[[6-[fluoro-bis[6-[(2-hydroxyphenyl)methyl]-2-pyridinyl]methyl]-2-pyridinyl]methyl]phenol (CID 58106644) is 2-[[6-[fluoro-bis[6-[(2-hydroxyphenyl)methyl]-2-pyridinyl]methyl]-2-pyridinyl]methyl]phenol.
What is the SMILES notation for 2-[[6-[fluoro-bis[6-[(2-hydroxyphenyl)methyl]-2-pyridinyl]methyl]-2-pyridinyl]methyl]phenol?
The canonical SMILES for 2-[[6-[fluoro-bis[6-[(2-hydroxyphenyl)methyl]-2-pyridinyl]methyl]-2-pyridinyl]methyl]phenol is Oc1ccccc1Cc1cccc(C(F)(c2cccc(Cc3ccccc3O)n2)c2cccc(Cc3ccccc3O)n2)n1.
What is the InChIKey of 2-[[6-[fluoro-bis[6-[(2-hydroxyphenyl)methyl]-2-pyridinyl]methyl]-2-pyridinyl]methyl]phenol?
The InChIKey is UPLBJCZYRCSIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30FN3O3/c38-37(34-19-7-13-28(39-34)22-25-10-1-4-16-31(25)42,35-20-8-14-29(40-35)23-26-11-2-5-17-32(26)43)36-21-9-15-30(41-36)24-27-12-3-6-18-33(27)44/h1-21,42-44H,22-24H2.
What are the key properties of 2-[[6-[fluoro-bis[6-[(2-hydroxyphenyl)methyl]-2-pyridinyl]methyl]-2-pyridinyl]methyl]phenol?
2-[[6-[fluoro-bis[6-[(2-hydroxyphenyl)methyl]-2-pyridinyl]methyl]-2-pyridinyl]methyl]phenol has a molecular weight of 583.66 g/mol, XLogP of 7.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[fluoro-bis[6-[(2-hydroxyphenyl)methyl]-2-pyridinyl]methyl]-2-pyridinyl]methyl]phenol is sourced from PubChem (CID 58106644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).