2-[4-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-1,10-phenanthroline

C46H32N2S — CID 146495608

IUPAC2-[4-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-1,10-phenanthroline
SMILESCC1(C)c2ccccc2C2(c3ccccc3Sc3ccccc32)c2cc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)ccc21
InChIInChI=1S/C46H32N2S/c1-45(2)34-11-3-4-12-36(34)46(37-13-5-7-15-41(37)49-42-16-8-6-14-38(42)46)39-28-33(23-25-35(39)45)29-17-19-30(20-18-29)40-26-24-32-22-21-31-10-9-27-47-43(31)44(32)48-40/h3-28H,1-2H3
InChIKeyJCXLZZUEDBPFED-UHFFFAOYSA-N
MW644.84 g/mol
LogP11.60
Rot. Bonds2

About 2-[4-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-1,10-phenanthroline

2-[4-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 146495608) has the molecular formula C46H32N2S and a molecular weight of 644.84 g/mol. Its IUPAC name is 2-[4-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-1,10-phenanthroline
PubChem CID146495608
Molecular FormulaC46H32N2S
Molecular Weight644.84 g/mol
Exact Mass644.23
IUPAC Name2-[4-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-1,10-phenanthroline
SMILESCC1(C)c2ccccc2C2(c3ccccc3Sc3ccccc32)c2cc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)ccc21
InChIInChI=1S/C46H32N2S/c1-45(2)34-11-3-4-12-36(34)46(37-13-5-7-15-41(37)49-42-16-8-6-14-38(42)46)39-28-33(23-25-35(39)45)29-17-19-30(20-18-29)40-26-24-32-22-21-31-10-9-27-47-43(31)44(32)48-40/h3-28H,1-2H3
InChIKeyJCXLZZUEDBPFED-UHFFFAOYSA-N
XLogP11.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.84
LogP ≤ 511.60
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-(9,9-dimethylthioxanthen-3-yl)-1,10-phenanthroline
CID 163535087
2-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 166908650
4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)pyridine
CID 146495369
2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146494909
4-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine
CID 166995592
4-[3-(9,9-dimethylthioxanthen-4-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile
CID 163503213
2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine
CID 166995817
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
8-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline
CID 146547163
2-[3-[4-[6-(9,9-dimethylfluoren-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,10-phenanthroline
CID 165168280
8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline
CID 148814479
2-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]quinoxaline
CID 146495575

Frequently Asked Questions

What is the IUPAC name of 2-[4-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[4-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-1,10-phenanthroline (CID 146495608) is 2-[4-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-1,10-phenanthroline is CC1(C)c2ccccc2C2(c3ccccc3Sc3ccccc32)c2cc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)ccc21.
What is the InChIKey of 2-[4-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-1,10-phenanthroline?
The InChIKey is JCXLZZUEDBPFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2S/c1-45(2)34-11-3-4-12-36(34)46(37-13-5-7-15-41(37)49-42-16-8-6-14-38(42)46)39-28-33(23-25-35(39)45)29-17-19-30(20-18-29)40-26-24-32-22-21-31-10-9-27-47-43(31)44(32)48-40/h3-28H,1-2H3.
What are the key properties of 2-[4-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-1,10-phenanthroline?
2-[4-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 644.84 g/mol, XLogP of 11.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 146495608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).