9-[3-(9,9-dimethylthioxanthen-1-yl)phenyl]-2-phenyl-1,2-dihydro-1,10-phenanthroline

C39H30N2S — CID 166908535

IUPAC9-[3-(9,9-dimethylthioxanthen-1-yl)phenyl]-2-phenyl-1,2-dihydro-1,10-phenanthroline
SMILESCC1(C)c2ccccc2Sc2cccc(-c3cccc(-c4ccc5ccc6c(c5n4)NC(c4ccccc4)C=C6)c3)c21
InChIInChI=1S/C39H30N2S/c1-39(2)31-15-6-7-16-34(31)42-35-17-9-14-30(36(35)39)28-12-8-13-29(24-28)33-23-21-27-19-18-26-20-22-32(25-10-4-3-5-11-25)40-37(26)38(27)41-33/h3-24,32,40H,1-2H3
InChIKeyVUNQPBUWTYMYGU-UHFFFAOYSA-N
MW558.75 g/mol
LogP10.54
Rot. Bonds3

About 9-[3-(9,9-dimethylthioxanthen-1-yl)phenyl]-2-phenyl-1,2-dihydro-1,10-phenanthroline

9-[3-(9,9-dimethylthioxanthen-1-yl)phenyl]-2-phenyl-1,2-dihydro-1,10-phenanthroline (PubChem CID 166908535) has the molecular formula C39H30N2S and a molecular weight of 558.75 g/mol. Its IUPAC name is 9-[3-(9,9-dimethylthioxanthen-1-yl)phenyl]-2-phenyl-1,2-dihydro-1,10-phenanthroline.

Molecular Properties

Compound Name9-[3-(9,9-dimethylthioxanthen-1-yl)phenyl]-2-phenyl-1,2-dihydro-1,10-phenanthroline
PubChem CID166908535
Molecular FormulaC39H30N2S
Molecular Weight558.75 g/mol
Exact Mass558.21
IUPAC Name9-[3-(9,9-dimethylthioxanthen-1-yl)phenyl]-2-phenyl-1,2-dihydro-1,10-phenanthroline
SMILESCC1(C)c2ccccc2Sc2cccc(-c3cccc(-c4ccc5ccc6c(c5n4)NC(c4ccccc4)C=C6)c3)c21
InChIInChI=1S/C39H30N2S/c1-39(2)31-15-6-7-16-34(31)42-35-17-9-14-30(36(35)39)28-12-8-13-29(24-28)33-23-21-27-19-18-26-20-22-32(25-10-4-3-5-11-25)40-37(26)38(27)41-33/h3-24,32,40H,1-2H3
InChIKeyVUNQPBUWTYMYGU-UHFFFAOYSA-N
XLogP10.54
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.75
LogP ≤ 510.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 166908650
2-phenyl-9-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]-1,2-dihydro-1,10-phenanthroline
CID 163582626
2-[3-(2,4-diphenylquinazolin-6-yl)phenyl]-9-naphthalen-1-yl-1,2-dihydro-1,10-phenanthroline
CID 176785173
2-(9,9-dimethylthioxanthen-3-yl)-1,10-phenanthroline
CID 163535087
1-methyl-9-[3-(10-methyl-9-phenyl-9H-1,10-phenanthrolin-2-yl)phenyl]-2-phenyl-2H-1,10-phenanthroline
CID 143424069
7-methyl-2-naphthalen-2-yl-9-[3-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]-1,2-dihydro-1,10-phenanthroline
CID 163418076
11,11-dimethyl-10-[3-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]indeno[1,2-b]quinoline
CID 139567439
20-[4-(9-phenyl-1,2-dihydro-1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,11,13,15,18(23),19,21-decaene
CID 129128010
2-(3-spiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)-1,2-dihydro-1,10-phenanthroline
CID 130379946
4-[4-[2-(9,9-dimethylthioxanthen-1-yl)phenyl]phenyl]-2-phenylquinazoline
CID 166908532
2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline
CID 59297216
4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2,9-diphenyl-1,10-phenanthroline
CID 165384497

Frequently Asked Questions

What is the IUPAC name of 9-[3-(9,9-dimethylthioxanthen-1-yl)phenyl]-2-phenyl-1,2-dihydro-1,10-phenanthroline?
The IUPAC name of 9-[3-(9,9-dimethylthioxanthen-1-yl)phenyl]-2-phenyl-1,2-dihydro-1,10-phenanthroline (CID 166908535) is 9-[3-(9,9-dimethylthioxanthen-1-yl)phenyl]-2-phenyl-1,2-dihydro-1,10-phenanthroline.
What is the SMILES notation for 9-[3-(9,9-dimethylthioxanthen-1-yl)phenyl]-2-phenyl-1,2-dihydro-1,10-phenanthroline?
The canonical SMILES for 9-[3-(9,9-dimethylthioxanthen-1-yl)phenyl]-2-phenyl-1,2-dihydro-1,10-phenanthroline is CC1(C)c2ccccc2Sc2cccc(-c3cccc(-c4ccc5ccc6c(c5n4)NC(c4ccccc4)C=C6)c3)c21.
What is the InChIKey of 9-[3-(9,9-dimethylthioxanthen-1-yl)phenyl]-2-phenyl-1,2-dihydro-1,10-phenanthroline?
The InChIKey is VUNQPBUWTYMYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N2S/c1-39(2)31-15-6-7-16-34(31)42-35-17-9-14-30(36(35)39)28-12-8-13-29(24-28)33-23-21-27-19-18-26-20-22-32(25-10-4-3-5-11-25)40-37(26)38(27)41-33/h3-24,32,40H,1-2H3.
What are the key properties of 9-[3-(9,9-dimethylthioxanthen-1-yl)phenyl]-2-phenyl-1,2-dihydro-1,10-phenanthroline?
9-[3-(9,9-dimethylthioxanthen-1-yl)phenyl]-2-phenyl-1,2-dihydro-1,10-phenanthroline has a molecular weight of 558.75 g/mol, XLogP of 10.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(9,9-dimethylthioxanthen-1-yl)phenyl]-2-phenyl-1,2-dihydro-1,10-phenanthroline is sourced from PubChem (CID 166908535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).