2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol

C49H44N2OS — CID 137315085

IUPAC2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol
SMILESCC(C)(C)c1cc(-c2cc(-c3cccc(C4(c5ccccn5)c5ccccc5Sc5ccccc54)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C49H44N2OS/c1-47(2,3)36-27-33(28-37(31-36)48(4,5)6)34-29-41(51-42(30-34)38-18-7-10-21-43(38)52)32-16-15-17-35(26-32)49(46-24-13-14-25-50-46)39-19-8-11-22-44(39)53-45-23-12-9-20-40(45)49/h7-31,52H,1-6H3
InChIKeyRQFXXFMUNMEISJ-UHFFFAOYSA-N
MW708.97 g/mol
LogP12.63
Rot. Bonds5

About 2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol

2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol (PubChem CID 137315085) has the molecular formula C49H44N2OS and a molecular weight of 708.97 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol.

Molecular Properties

Compound Name2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol
PubChem CID137315085
Molecular FormulaC49H44N2OS
Molecular Weight708.97 g/mol
Exact Mass708.32
IUPAC Name2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol
SMILESCC(C)(C)c1cc(-c2cc(-c3cccc(C4(c5ccccn5)c5ccccc5Sc5ccccc54)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C49H44N2OS/c1-47(2,3)36-27-33(28-37(31-36)48(4,5)6)34-29-41(51-42(30-34)38-18-7-10-21-43(38)52)32-16-15-17-35(26-32)49(46-24-13-14-25-50-46)39-19-8-11-22-44(39)53-45-23-12-9-20-40(45)49/h7-31,52H,1-6H3
InChIKeyRQFXXFMUNMEISJ-UHFFFAOYSA-N
XLogP12.63
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.97
LogP ≤ 512.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol?
The IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol (CID 137315085) is 2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol.
What is the SMILES notation for 2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol?
The canonical SMILES for 2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol is CC(C)(C)c1cc(-c2cc(-c3cccc(C4(c5ccccn5)c5ccccc5Sc5ccccc54)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol?
The InChIKey is RQFXXFMUNMEISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44N2OS/c1-47(2,3)36-27-33(28-37(31-36)48(4,5)6)34-29-41(51-42(30-34)38-18-7-10-21-43(38)52)32-16-15-17-35(26-32)49(46-24-13-14-25-50-46)39-19-8-11-22-44(39)53-45-23-12-9-20-40(45)49/h7-31,52H,1-6H3.
What are the key properties of 2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol?
2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol has a molecular weight of 708.97 g/mol, XLogP of 12.63, 5 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-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol is sourced from PubChem (CID 137315085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).