2-[4-tert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol

C39H32N2OS — CID 136997058

IUPAC2-[4-tert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol
SMILESCC(C)(C)c1cc(-c2cccc(C3(c4ccccn4)c4ccccc4Sc4ccccc43)c2)nc(-c2ccccc2O)c1
InChIInChI=1S/C39H32N2OS/c1-38(2,3)28-24-32(41-33(25-28)29-15-4-7-18-34(29)42)26-13-12-14-27(23-26)39(37-21-10-11-22-40-37)30-16-5-8-19-35(30)43-36-20-9-6-17-31(36)39/h4-25,42H,1-3H3
InChIKeyPFBBXQCZQNGGQQ-UHFFFAOYSA-N
MW576.77 g/mol
LogP9.66
Rot. Bonds4

About 2-[4-tert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol

2-[4-tert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol (PubChem CID 136997058) has the molecular formula C39H32N2OS and a molecular weight of 576.77 g/mol. Its IUPAC name is 2-[4-tert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol.

Molecular Properties

Compound Name2-[4-tert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol
PubChem CID136997058
Molecular FormulaC39H32N2OS
Molecular Weight576.77 g/mol
Exact Mass576.22
IUPAC Name2-[4-tert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol
SMILESCC(C)(C)c1cc(-c2cccc(C3(c4ccccn4)c4ccccc4Sc4ccccc43)c2)nc(-c2ccccc2O)c1
InChIInChI=1S/C39H32N2OS/c1-38(2,3)28-24-32(41-33(25-28)29-15-4-7-18-34(29)42)26-13-12-14-27(23-26)39(37-21-10-11-22-40-37)30-16-5-8-19-35(30)43-36-20-9-6-17-31(36)39/h4-25,42H,1-3H3
InChIKeyPFBBXQCZQNGGQQ-UHFFFAOYSA-N
XLogP9.66
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.77
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol?
The IUPAC name of 2-[4-tert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol (CID 136997058) is 2-[4-tert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol.
What is the SMILES notation for 2-[4-tert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol?
The canonical SMILES for 2-[4-tert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol is CC(C)(C)c1cc(-c2cccc(C3(c4ccccn4)c4ccccc4Sc4ccccc43)c2)nc(-c2ccccc2O)c1.
What is the InChIKey of 2-[4-tert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol?
The InChIKey is PFBBXQCZQNGGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N2OS/c1-38(2,3)28-24-32(41-33(25-28)29-15-4-7-18-34(29)42)26-13-12-14-27(23-26)39(37-21-10-11-22-40-37)30-16-5-8-19-35(30)43-36-20-9-6-17-31(36)39/h4-25,42H,1-3H3.
What are the key properties of 2-[4-tert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol?
2-[4-tert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol has a molecular weight of 576.77 g/mol, XLogP of 9.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol is sourced from PubChem (CID 136997058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).