2-[4-(3,5-ditert-butylphenyl)-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol

C51H44N2OS — CID 136997066

IUPAC2-[4-(3,5-ditert-butylphenyl)-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2cc(-c3ccccc3O)nc3c2ccc2ccc(C4(c5ccccn5)c5ccccc5Sc5ccccc54)cc23)cc(C(C)(C)C)c1
InChIInChI=1S/C51H44N2OS/c1-49(2,3)35-27-33(28-36(29-35)50(4,5)6)39-31-43(38-15-7-10-18-44(38)54)53-48-37(39)25-23-32-22-24-34(30-40(32)48)51(47-21-13-14-26-52-47)41-16-8-11-19-45(41)55-46-20-12-9-17-42(46)51/h7-31,54H,1-6H3
InChIKeyZIIFMMODIPKEPT-UHFFFAOYSA-N
MW732.99 g/mol
LogP13.26
Rot. Bonds4

About 2-[4-(3,5-ditert-butylphenyl)-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol

2-[4-(3,5-ditert-butylphenyl)-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol (PubChem CID 136997066) has the molecular formula C51H44N2OS and a molecular weight of 732.99 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butylphenyl)-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-(3,5-ditert-butylphenyl)-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol
PubChem CID136997066
Molecular FormulaC51H44N2OS
Molecular Weight732.99 g/mol
Exact Mass732.32
IUPAC Name2-[4-(3,5-ditert-butylphenyl)-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2cc(-c3ccccc3O)nc3c2ccc2ccc(C4(c5ccccn5)c5ccccc5Sc5ccccc54)cc23)cc(C(C)(C)C)c1
InChIInChI=1S/C51H44N2OS/c1-49(2,3)35-27-33(28-36(29-35)50(4,5)6)39-31-43(38-15-7-10-18-44(38)54)53-48-37(39)25-23-32-22-24-34(30-40(32)48)51(47-21-13-14-26-52-47)41-16-8-11-19-45(41)55-46-20-12-9-17-42(46)51/h7-31,54H,1-6H3
InChIKeyZIIFMMODIPKEPT-UHFFFAOYSA-N
XLogP13.26
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.99
LogP ≤ 513.26
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-(3,5-ditert-butylphenyl)-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol?
The IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol (CID 136997066) is 2-[4-(3,5-ditert-butylphenyl)-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol.
What is the SMILES notation for 2-[4-(3,5-ditert-butylphenyl)-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol?
The canonical SMILES for 2-[4-(3,5-ditert-butylphenyl)-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol is CC(C)(C)c1cc(-c2cc(-c3ccccc3O)nc3c2ccc2ccc(C4(c5ccccn5)c5ccccc5Sc5ccccc54)cc23)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[4-(3,5-ditert-butylphenyl)-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol?
The InChIKey is ZIIFMMODIPKEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44N2OS/c1-49(2,3)35-27-33(28-36(29-35)50(4,5)6)39-31-43(38-15-7-10-18-44(38)54)53-48-37(39)25-23-32-22-24-34(30-40(32)48)51(47-21-13-14-26-52-47)41-16-8-11-19-45(41)55-46-20-12-9-17-42(46)51/h7-31,54H,1-6H3.
What are the key properties of 2-[4-(3,5-ditert-butylphenyl)-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol?
2-[4-(3,5-ditert-butylphenyl)-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol has a molecular weight of 732.99 g/mol, XLogP of 13.26, 4 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)-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol is sourced from PubChem (CID 136997066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).