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

C46H26N2S — CID 90050017

IUPAC2-(3-dibenzothiophen-2-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline
SMILESc1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2ccc3ccc4ccc(-c5ccc6c7c(cccc57)-c5ccccc5-6)nc4c3n2)c1
InChIInChI=1S/C46H26N2S/c1-2-10-33-32(9-1)36-12-6-13-37-34(20-21-38(33)44(36)37)41-23-18-28-16-15-27-17-22-40(47-45(27)46(28)48-41)31-8-5-7-29(25-31)30-19-24-43-39(26-30)35-11-3-4-14-42(35)49-43/h1-26H
InChIKeyINJXPMFBSRMVLP-UHFFFAOYSA-N
MW638.80 g/mol
LogP12.95
Rot. Bonds3

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

2-(3-dibenzothiophen-2-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline (PubChem CID 90050017) has the molecular formula C46H26N2S and a molecular weight of 638.80 g/mol. Its IUPAC name is 2-(3-dibenzothiophen-2-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline.

Molecular Properties

Compound Name2-(3-dibenzothiophen-2-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline
PubChem CID90050017
Molecular FormulaC46H26N2S
Molecular Weight638.80 g/mol
Exact Mass638.18
IUPAC Name2-(3-dibenzothiophen-2-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline
SMILESc1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2ccc3ccc4ccc(-c5ccc6c7c(cccc57)-c5ccccc5-6)nc4c3n2)c1
InChIInChI=1S/C46H26N2S/c1-2-10-33-32(9-1)36-12-6-13-37-34(20-21-38(33)44(36)37)41-23-18-28-16-15-27-17-22-40(47-45(27)46(28)48-41)31-8-5-7-29(25-31)30-19-24-43-39(26-30)35-11-3-4-14-42(35)49-43/h1-26H
InChIKeyINJXPMFBSRMVLP-UHFFFAOYSA-N
XLogP12.95
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.80
LogP ≤ 512.95
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-[2,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90050133
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90050126
2-(7-dibenzothiophen-2-ylphenanthren-2-yl)-9-phenyl-1,10-phenanthroline
CID 134410357
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-fluoranthen-3-yl-9-[4-(6-phenylpyridazin-3-yl)phenyl]-1,10-phenanthroline
CID 134167459
2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline
CID 134167418
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-(2-fluoranthen-3-ylphenyl)-2-phenylpyrimidine
CID 171582612
2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline
CID 90049990
2-[8-(2,6-diphenylpyrimidin-4-yl)fluoranthen-3-yl]-9-phenyl-1,10-phenanthroline
CID 134596753
4-dibenzothiophen-2-yl-6-fluoranthen-3-yl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130262666
2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 90050125

Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzothiophen-2-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline?
The IUPAC name of 2-(3-dibenzothiophen-2-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline (CID 90050017) is 2-(3-dibenzothiophen-2-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline.
What is the SMILES notation for 2-(3-dibenzothiophen-2-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline?
The canonical SMILES for 2-(3-dibenzothiophen-2-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline is c1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2ccc3ccc4ccc(-c5ccc6c7c(cccc57)-c5ccccc5-6)nc4c3n2)c1.
What is the InChIKey of 2-(3-dibenzothiophen-2-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline?
The InChIKey is INJXPMFBSRMVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2S/c1-2-10-33-32(9-1)36-12-6-13-37-34(20-21-38(33)44(36)37)41-23-18-28-16-15-27-17-22-40(47-45(27)46(28)48-41)31-8-5-7-29(25-31)30-19-24-43-39(26-30)35-11-3-4-14-42(35)49-43/h1-26H.
What are the key properties of 2-(3-dibenzothiophen-2-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline?
2-(3-dibenzothiophen-2-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline has a molecular weight of 638.80 g/mol, XLogP of 12.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dibenzothiophen-2-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline is sourced from PubChem (CID 90050017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).