2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol

C52H46N2OS — CID 144935392

IUPAC2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol
SMILESCCC(C)(C)c1cc(-c2cc(-c3ccccc3O)nc3c2ccc2ccc(C4(c5ccccn5)c5ccccc5Sc5ccccc54)cc23)cc(C(C)(C)C)c1
InChIInChI=1S/C52H46N2OS/c1-7-51(5,6)37-29-34(28-36(30-37)50(2,3)4)40-32-44(39-16-8-11-19-45(39)55)54-49-38(40)26-24-33-23-25-35(31-41(33)49)52(48-22-14-15-27-53-48)42-17-9-12-20-46(42)56-47-21-13-10-18-43(47)52/h8-32,55H,7H2,1-6H3
InChIKeyVJWNACZEZDFNDS-UHFFFAOYSA-N
MW747.02 g/mol
LogP13.65
Rot. Bonds6

About 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol

2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol (PubChem CID 144935392) has the molecular formula C52H46N2OS and a molecular weight of 747.02 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol
PubChem CID144935392
Molecular FormulaC52H46N2OS
Molecular Weight747.02 g/mol
Exact Mass746.33
IUPAC Name2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol
SMILESCCC(C)(C)c1cc(-c2cc(-c3ccccc3O)nc3c2ccc2ccc(C4(c5ccccn5)c5ccccc5Sc5ccccc54)cc23)cc(C(C)(C)C)c1
InChIInChI=1S/C52H46N2OS/c1-7-51(5,6)37-29-34(28-36(30-37)50(2,3)4)40-32-44(39-16-8-11-19-45(39)55)54-49-38(40)26-24-33-23-25-35(31-41(33)49)52(48-22-14-15-27-53-48)42-17-9-12-20-46(42)56-47-21-13-10-18-43(47)52/h8-32,55H,7H2,1-6H3
InChIKeyVJWNACZEZDFNDS-UHFFFAOYSA-N
XLogP13.65
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.02
LogP ≤ 513.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol with MolForge

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Related Compounds

7-(4-Methyl-piperazin-1-ylmethyl)-5-phenylsulfanylmethyl-quinolin-8-ol
CID 1106071
(1S)-3-(1,10-Phenanthrolin-2-yl)-2'-phenyl-[1,1'-binaphthalen]-2-ol
CID 136672961
7-[(4-Methyl-1-piperidinyl)methyl]-5-[(phenylsulfanyl)methyl]-8-quinolinol
CID 24133063
2-[4-(3,5-Ditert-butylphenyl)-6-(4-fluoro-3-isoquinolin-3-ylphenyl)-2-pyridinyl]-3,6-difluorophenol
CID 136012898
5-[[2-(2-Fluoropropan-2-ylsulfanyl)phenyl]methyl]-3-[[4-(4-methylcyclohexyl)phenyl]methyl]isoquinolin-6-ol
CID 136627684
2-[4-(3,5-Ditert-butylphenyl)-6-(4-fluoro-3-isoquinolin-3-ylphenyl)-2-pyridinyl]phenol
CID 136635372
5-[(E)-1-(benzenesulfonyl)-2-iodo-2-(2-phenylnaphthalen-1-yl)ethenyl]quinolin-6-ol
CID 138977807
3,6-Ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-ol
CID 139150123
2,2'-Dihydroxyl-1,1'-binaphthyl diquinoline
CID 139190542
2,2-Dihydroxyl-1,1'-binaphthyl di-8-methylquinoline
CID 139190544
Dichlorochromium;2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(quinolin-8-yliminomethyl)phenol;pyridine
CID 139252631
10-Acridin-9-ylanthracen-9-ol;pyridine
CID 168327449

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol?
The IUPAC name of 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol (CID 144935392) is 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol.
What is the SMILES notation for 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol?
The canonical SMILES for 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol is CCC(C)(C)c1cc(-c2cc(-c3ccccc3O)nc3c2ccc2ccc(C4(c5ccccn5)c5ccccc5Sc5ccccc54)cc23)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol?
The InChIKey is VJWNACZEZDFNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46N2OS/c1-7-51(5,6)37-29-34(28-36(30-37)50(2,3)4)40-32-44(39-16-8-11-19-45(39)55)54-49-38(40)26-24-33-23-25-35(31-41(33)49)52(48-22-14-15-27-53-48)42-17-9-12-20-46(42)56-47-21-13-10-18-43(47)52/h8-32,55H,7H2,1-6H3.
What are the key properties of 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol?
2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol has a molecular weight of 747.02 g/mol, XLogP of 13.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol is sourced from PubChem (CID 144935392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).