2-(9,9-dimethylthioxanthen-3-yl)-1,10-phenanthroline

C27H20N2S — CID 163535087

IUPAC2-(9,9-dimethylthioxanthen-3-yl)-1,10-phenanthroline
SMILESCC1(C)c2ccccc2Sc2cc(-c3ccc4ccc5cccnc5c4n3)ccc21
InChIInChI=1S/C27H20N2S/c1-27(2)20-7-3-4-8-23(20)30-24-16-19(11-13-21(24)27)22-14-12-18-10-9-17-6-5-15-28-25(17)26(18)29-22/h3-16H,1-2H3
InChIKeyDWFYZONIZBRSKS-UHFFFAOYSA-N
MW404.54 g/mol
LogP7.24
Rot. Bonds1

About 2-(9,9-dimethylthioxanthen-3-yl)-1,10-phenanthroline

2-(9,9-dimethylthioxanthen-3-yl)-1,10-phenanthroline (PubChem CID 163535087) has the molecular formula C27H20N2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-(9,9-dimethylthioxanthen-3-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-(9,9-dimethylthioxanthen-3-yl)-1,10-phenanthroline
PubChem CID163535087
Molecular FormulaC27H20N2S
Molecular Weight404.54 g/mol
Exact Mass404.13
IUPAC Name2-(9,9-dimethylthioxanthen-3-yl)-1,10-phenanthroline
SMILESCC1(C)c2ccccc2Sc2cc(-c3ccc4ccc5cccnc5c4n3)ccc21
InChIInChI=1S/C27H20N2S/c1-27(2)20-7-3-4-8-23(20)30-24-16-19(11-13-21(24)27)22-14-12-18-10-9-17-6-5-15-28-25(17)26(18)29-22/h3-16H,1-2H3
InChIKeyDWFYZONIZBRSKS-UHFFFAOYSA-N
XLogP7.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-1,10-phenanthroline
CID 146495608
2-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 166908650
4-[3-(9,9-dimethylthioxanthen-4-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile
CID 163503213
2-[17,29-bis(1,10-phenanthrolin-2-yl)-4-nonacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8,10,12,15(20),16,18,21,23,25,27(32),28,30,33,35,37-octadecaenyl]-1,10-phenanthroline
CID 59096375
2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline
CID 59297216
2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174264420
2-(7-diphenylphosphoryl-9,9-dimethylfluoren-2-yl)-1,10-phenanthroline
CID 134470948
2-(12,12,13,13,14,14-hexafluoro-1,2-dimethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17,19,21-octaen-6-yl)-1,10-phenanthroline
CID 101334609
2-(9,9-dimethylfluoren-2-yl)-9-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline
CID 134167401
2-[3-[4-[6-(9,9-dimethylfluoren-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,10-phenanthroline
CID 165168280
2-[4-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-1,10-phenanthroline
CID 138573749
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline
CID 134167628

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylthioxanthen-3-yl)-1,10-phenanthroline?
The IUPAC name of 2-(9,9-dimethylthioxanthen-3-yl)-1,10-phenanthroline (CID 163535087) is 2-(9,9-dimethylthioxanthen-3-yl)-1,10-phenanthroline.
What is the SMILES notation for 2-(9,9-dimethylthioxanthen-3-yl)-1,10-phenanthroline?
The canonical SMILES for 2-(9,9-dimethylthioxanthen-3-yl)-1,10-phenanthroline is CC1(C)c2ccccc2Sc2cc(-c3ccc4ccc5cccnc5c4n3)ccc21.
What is the InChIKey of 2-(9,9-dimethylthioxanthen-3-yl)-1,10-phenanthroline?
The InChIKey is DWFYZONIZBRSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2S/c1-27(2)20-7-3-4-8-23(20)30-24-16-19(11-13-21(24)27)22-14-12-18-10-9-17-6-5-15-28-25(17)26(18)29-22/h3-16H,1-2H3.
What are the key properties of 2-(9,9-dimethylthioxanthen-3-yl)-1,10-phenanthroline?
2-(9,9-dimethylthioxanthen-3-yl)-1,10-phenanthroline has a molecular weight of 404.54 g/mol, XLogP of 7.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethylthioxanthen-3-yl)-1,10-phenanthroline is sourced from PubChem (CID 163535087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).