2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline

C40H24N2S — CID 90049990

IUPAC2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline
SMILESc1cc(-c2ccc3ccc4ccc(-c5cccc6ccccc56)nc4c3n2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C40H24N2S/c1-2-12-30-25(8-1)9-6-15-32(30)36-23-21-27-19-18-26-20-22-35(41-38(26)39(27)42-36)29-11-5-10-28(24-29)31-14-7-16-34-33-13-3-4-17-37(33)43-40(31)34/h1-24H
InChIKeyTZECVXBBXCYOFX-UHFFFAOYSA-N
MW564.71 g/mol
LogP11.31
Rot. Bonds3

About 2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline

2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline (PubChem CID 90049990) has the molecular formula C40H24N2S and a molecular weight of 564.71 g/mol. Its IUPAC name is 2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline.

Molecular Properties

Compound Name2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline
PubChem CID90049990
Molecular FormulaC40H24N2S
Molecular Weight564.71 g/mol
Exact Mass564.17
IUPAC Name2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline
SMILESc1cc(-c2ccc3ccc4ccc(-c5cccc6ccccc56)nc4c3n2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C40H24N2S/c1-2-12-30-25(8-1)9-6-15-32(30)36-23-21-27-19-18-26-20-22-35(41-38(26)39(27)42-36)29-11-5-10-28(24-29)31-14-7-16-34-33-13-3-4-17-37(33)43-40(31)34/h1-24H
InChIKeyTZECVXBBXCYOFX-UHFFFAOYSA-N
XLogP11.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 511.31
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-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 90050285
bis(2-(3-dibenzothiophen-2-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline);2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline;2-(4-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline;2-(2-dibenzothiophen-3-ylphenyl)-9-phenyl-1,10-phenanthroline;2-(2-dibenzothiophen-4-ylphenyl)-9-phenyl-1,10-phenanthroline
CID 160863182
2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 154954934
2-(2-dibenzothiophen-4-ylphenyl)-9-naphthalen-2-yl-1,10-phenanthroline
CID 90049996
6-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 146600343
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581
2-[2-(2-dibenzothiophen-4-ylquinazolin-4-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 171732332
2-(3-dibenzothiophen-2-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline
CID 90050017
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-1-yl-2-phenylpyrimidine
CID 171582778
4-[3-dibenzothiophen-4-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583500
2-dibenzothiophen-4-yl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine
CID 122677137
2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 138739039

Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline?
The IUPAC name of 2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline (CID 90049990) is 2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline.
What is the SMILES notation for 2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline?
The canonical SMILES for 2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline is c1cc(-c2ccc3ccc4ccc(-c5cccc6ccccc56)nc4c3n2)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline?
The InChIKey is TZECVXBBXCYOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2S/c1-2-12-30-25(8-1)9-6-15-32(30)36-23-21-27-19-18-26-20-22-35(41-38(26)39(27)42-36)29-11-5-10-28(24-29)31-14-7-16-34-33-13-3-4-17-37(33)43-40(31)34/h1-24H.
What are the key properties of 2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline?
2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline has a molecular weight of 564.71 g/mol, XLogP of 11.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline is sourced from PubChem (CID 90049990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).