2-[4-tert-butyl-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol

C41H32N2OS — CID 136997062

IUPAC2-[4-tert-butyl-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2ccccc2O)nc2c1ccc1ccc(C3(c4ccccn4)c4ccccc4Sc4ccccc43)cc12
InChIInChI=1S/C41H32N2OS/c1-40(2,3)33-25-34(29-12-4-7-15-35(29)44)43-39-28(33)22-20-26-19-21-27(24-30(26)39)41(38-18-10-11-23-42-38)31-13-5-8-16-36(31)45-37-17-9-6-14-32(37)41/h4-25,44H,1-3H3
InChIKeyQRFLPXRABFZNJE-UHFFFAOYSA-N
MW600.79 g/mol
LogP10.30
Rot. Bonds3

About 2-[4-tert-butyl-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol

2-[4-tert-butyl-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol (PubChem CID 136997062) has the molecular formula C41H32N2OS and a molecular weight of 600.79 g/mol. Its IUPAC name is 2-[4-tert-butyl-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-tert-butyl-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol
PubChem CID136997062
Molecular FormulaC41H32N2OS
Molecular Weight600.79 g/mol
Exact Mass600.22
IUPAC Name2-[4-tert-butyl-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2ccccc2O)nc2c1ccc1ccc(C3(c4ccccn4)c4ccccc4Sc4ccccc43)cc12
InChIInChI=1S/C41H32N2OS/c1-40(2,3)33-25-34(29-12-4-7-15-35(29)44)43-39-28(33)22-20-26-19-21-27(24-30(26)39)41(38-18-10-11-23-42-38)31-13-5-8-16-36(31)45-37-17-9-6-14-32(37)41/h4-25,44H,1-3H3
InChIKeyQRFLPXRABFZNJE-UHFFFAOYSA-N
XLogP10.30
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol?
The IUPAC name of 2-[4-tert-butyl-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol (CID 136997062) is 2-[4-tert-butyl-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol.
What is the SMILES notation for 2-[4-tert-butyl-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol?
The canonical SMILES for 2-[4-tert-butyl-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol is CC(C)(C)c1cc(-c2ccccc2O)nc2c1ccc1ccc(C3(c4ccccn4)c4ccccc4Sc4ccccc43)cc12.
What is the InChIKey of 2-[4-tert-butyl-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol?
The InChIKey is QRFLPXRABFZNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N2OS/c1-40(2,3)33-25-34(29-12-4-7-15-35(29)44)43-39-28(33)22-20-26-19-21-27(24-30(26)39)41(38-18-10-11-23-42-38)31-13-5-8-16-36(31)45-37-17-9-6-14-32(37)41/h4-25,44H,1-3H3.
What are the key properties of 2-[4-tert-butyl-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol?
2-[4-tert-butyl-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol has a molecular weight of 600.79 g/mol, XLogP of 10.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol is sourced from PubChem (CID 136997062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).