3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)quinoline;dihydrate

C33H23NO2S — CID 144508583

IUPAC3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)quinoline;dihydrate
SMILESO.O.c1ccc2ncc(-c3ccc4c(c3)c3ccccc3c3cc5c(cc43)sc3ccccc35)cc2c1
InChIInChI=1S/C33H19NS.2H2O/c1-5-11-31-21(7-1)15-22(19-34-31)20-13-14-25-27(16-20)23-8-2-3-9-24(23)28-17-30-26-10-4-6-12-32(26)35-33(30)18-29(25)28;;/h1-19H;2*1H2
InChIKeyWRKDRSBZRAMVAR-UHFFFAOYSA-N
MW497.62 g/mol
LogP8.08
Rot. Bonds1

About 3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)quinoline;dihydrate

3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)quinoline;dihydrate (PubChem CID 144508583) has the molecular formula C33H23NO2S and a molecular weight of 497.62 g/mol. Its IUPAC name is 3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)quinoline;dihydrate.

Molecular Properties

Compound Name3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)quinoline;dihydrate
PubChem CID144508583
Molecular FormulaC33H23NO2S
Molecular Weight497.62 g/mol
Exact Mass497.14
IUPAC Name3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)quinoline;dihydrate
SMILESO.O.c1ccc2ncc(-c3ccc4c(c3)c3ccccc3c3cc5c(cc43)sc3ccccc35)cc2c1
InChIInChI=1S/C33H19NS.2H2O/c1-5-11-31-21(7-1)15-22(19-34-31)20-13-14-25-27(16-20)23-8-2-3-9-24(23)28-17-30-26-10-4-6-12-32(26)35-33(30)18-29(25)28;;/h1-19H;2*1H2
InChIKeyWRKDRSBZRAMVAR-UHFFFAOYSA-N
XLogP8.08
TPSA75.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)quinoline;dihydrate with MolForge

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Related Compounds

3-(4-dibenzothiophen-2-ylphenyl)-7-(4-fluorophenyl)quinoline
CID 169293677
2-phenyl-4-(4-phenylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-1,3,5-triazine
CID 147710276
4-phenyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)quinazoline
CID 147261870
3-(4-dibenzothiophen-2-ylphenyl)-7-[4-(trifluoromethyl)phenyl]quinoline
CID 169293563
3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine
CID 59413763
14-(4-isoquinolin-1-ylphenyl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129122688
3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline
CID 90050319
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703
2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-1,3,5-triazine
CID 149380850
20-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 155006729
2,4-diphenyl-6-[8-[4-(4-triphenylen-2-ylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 149451405

Frequently Asked Questions

What is the IUPAC name of 3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)quinoline;dihydrate?
The IUPAC name of 3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)quinoline;dihydrate (CID 144508583) is 3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)quinoline;dihydrate.
What is the SMILES notation for 3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)quinoline;dihydrate?
The canonical SMILES for 3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)quinoline;dihydrate is O.O.c1ccc2ncc(-c3ccc4c(c3)c3ccccc3c3cc5c(cc43)sc3ccccc35)cc2c1.
What is the InChIKey of 3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)quinoline;dihydrate?
The InChIKey is WRKDRSBZRAMVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19NS.2H2O/c1-5-11-31-21(7-1)15-22(19-34-31)20-13-14-25-27(16-20)23-8-2-3-9-24(23)28-17-30-26-10-4-6-12-32(26)35-33(30)18-29(25)28;;/h1-19H;2*1H2.
What are the key properties of 3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)quinoline;dihydrate?
3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)quinoline;dihydrate has a molecular weight of 497.62 g/mol, XLogP of 8.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)quinoline;dihydrate is sourced from PubChem (CID 144508583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).