2-[3,5-ditert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol

C43H40N2OS — CID 136997057

IUPAC2-[3,5-ditert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol
SMILESCC(C)(C)c1cc(C(C)(C)C)c(-c2ccccc2O)nc1-c1cccc(C2(c3ccccn3)c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C43H40N2OS/c1-41(2,3)33-27-34(42(4,5)6)40(30-18-7-10-21-35(30)46)45-39(33)28-16-15-17-29(26-28)43(38-24-13-14-25-44-38)31-19-8-11-22-36(31)47-37-23-12-9-20-32(37)43/h7-27,46H,1-6H3
InChIKeySZKINPWCUUUKRQ-UHFFFAOYSA-N
MW632.87 g/mol
LogP10.96
Rot. Bonds4

About 2-[3,5-ditert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol

2-[3,5-ditert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol (PubChem CID 136997057) has the molecular formula C43H40N2OS and a molecular weight of 632.87 g/mol. Its IUPAC name is 2-[3,5-ditert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol.

Molecular Properties

Compound Name2-[3,5-ditert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol
PubChem CID136997057
Molecular FormulaC43H40N2OS
Molecular Weight632.87 g/mol
Exact Mass632.29
IUPAC Name2-[3,5-ditert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol
SMILESCC(C)(C)c1cc(C(C)(C)C)c(-c2ccccc2O)nc1-c1cccc(C2(c3ccccn3)c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C43H40N2OS/c1-41(2,3)33-27-34(42(4,5)6)40(30-18-7-10-21-35(30)46)45-39(33)28-16-15-17-29(26-28)43(38-24-13-14-25-44-38)31-19-8-11-22-36(31)47-37-23-12-9-20-32(37)43/h7-27,46H,1-6H3
InChIKeySZKINPWCUUUKRQ-UHFFFAOYSA-N
XLogP10.96
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.87
LogP ≤ 510.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-ditert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol?
The IUPAC name of 2-[3,5-ditert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol (CID 136997057) is 2-[3,5-ditert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol.
What is the SMILES notation for 2-[3,5-ditert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol?
The canonical SMILES for 2-[3,5-ditert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol is CC(C)(C)c1cc(C(C)(C)C)c(-c2ccccc2O)nc1-c1cccc(C2(c3ccccn3)c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of 2-[3,5-ditert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol?
The InChIKey is SZKINPWCUUUKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N2OS/c1-41(2,3)33-27-34(42(4,5)6)40(30-18-7-10-21-35(30)46)45-39(33)28-16-15-17-29(26-28)43(38-24-13-14-25-44-38)31-19-8-11-22-36(31)47-37-23-12-9-20-32(37)43/h7-27,46H,1-6H3.
What are the key properties of 2-[3,5-ditert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol?
2-[3,5-ditert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol has a molecular weight of 632.87 g/mol, XLogP of 10.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-ditert-butyl-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol is sourced from PubChem (CID 136997057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).