2-(7-dibenzothiophen-2-ylphenanthren-2-yl)-9-phenyl-1,10-phenanthroline

C44H26N2S — CID 134410357

IUPAC2-(7-dibenzothiophen-2-ylphenanthren-2-yl)-9-phenyl-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccc6c(ccc7cc(-c8ccc9sc%10ccccc%10c9c8)ccc76)c5)nc4c3n2)cc1
InChIInChI=1S/C44H26N2S/c1-2-6-27(7-3-1)39-21-16-28-10-11-29-17-22-40(46-44(29)43(28)45-39)34-15-20-36-33(25-34)13-12-32-24-30(14-19-35(32)36)31-18-23-42-38(26-31)37-8-4-5-9-41(37)47-42/h1-26H
InChIKeyAOYSCAUPESUUFA-UHFFFAOYSA-N
MW614.77 g/mol
LogP12.46
Rot. Bonds3

About 2-(7-dibenzothiophen-2-ylphenanthren-2-yl)-9-phenyl-1,10-phenanthroline

2-(7-dibenzothiophen-2-ylphenanthren-2-yl)-9-phenyl-1,10-phenanthroline (PubChem CID 134410357) has the molecular formula C44H26N2S and a molecular weight of 614.77 g/mol. Its IUPAC name is 2-(7-dibenzothiophen-2-ylphenanthren-2-yl)-9-phenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-(7-dibenzothiophen-2-ylphenanthren-2-yl)-9-phenyl-1,10-phenanthroline
PubChem CID134410357
Molecular FormulaC44H26N2S
Molecular Weight614.77 g/mol
Exact Mass614.18
IUPAC Name2-(7-dibenzothiophen-2-ylphenanthren-2-yl)-9-phenyl-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccc6c(ccc7cc(-c8ccc9sc%10ccccc%10c9c8)ccc76)c5)nc4c3n2)cc1
InChIInChI=1S/C44H26N2S/c1-2-6-27(7-3-1)39-21-16-28-10-11-29-17-22-40(46-44(29)43(28)45-39)34-15-20-36-33(25-34)13-12-32-24-30(14-19-35(32)36)31-18-23-42-38(26-31)37-8-4-5-9-41(37)47-42/h1-26H
InChIKeyAOYSCAUPESUUFA-UHFFFAOYSA-N
XLogP12.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.77
LogP ≤ 512.46
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-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90050126
2-[2,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90050133
2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 90050125
2-(3-dibenzothiophen-2-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline
CID 90050017
2-phenyl-9-triphenylen-2-yl-1,10-phenanthroline
CID 170166669
2-(4-dibenzothiophen-2-ylphenyl)-9-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-1,10-phenanthroline
CID 90050302
3-(4-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 58410089
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-phenyl-[1]benzothiolo[3,2-b]pyridine
CID 69206815
2-(4-dibenzothiophen-2-ylphenyl)-9-(3,4-dihydropyridin-5-yl)-1,10-phenanthroline
CID 134446191
2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 154954847
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392916

Frequently Asked Questions

What is the IUPAC name of 2-(7-dibenzothiophen-2-ylphenanthren-2-yl)-9-phenyl-1,10-phenanthroline?
The IUPAC name of 2-(7-dibenzothiophen-2-ylphenanthren-2-yl)-9-phenyl-1,10-phenanthroline (CID 134410357) is 2-(7-dibenzothiophen-2-ylphenanthren-2-yl)-9-phenyl-1,10-phenanthroline.
What is the SMILES notation for 2-(7-dibenzothiophen-2-ylphenanthren-2-yl)-9-phenyl-1,10-phenanthroline?
The canonical SMILES for 2-(7-dibenzothiophen-2-ylphenanthren-2-yl)-9-phenyl-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5ccc6c(ccc7cc(-c8ccc9sc%10ccccc%10c9c8)ccc76)c5)nc4c3n2)cc1.
What is the InChIKey of 2-(7-dibenzothiophen-2-ylphenanthren-2-yl)-9-phenyl-1,10-phenanthroline?
The InChIKey is AOYSCAUPESUUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2S/c1-2-6-27(7-3-1)39-21-16-28-10-11-29-17-22-40(46-44(29)43(28)45-39)34-15-20-36-33(25-34)13-12-32-24-30(14-19-35(32)36)31-18-23-42-38(26-31)37-8-4-5-9-41(37)47-42/h1-26H.
What are the key properties of 2-(7-dibenzothiophen-2-ylphenanthren-2-yl)-9-phenyl-1,10-phenanthroline?
2-(7-dibenzothiophen-2-ylphenanthren-2-yl)-9-phenyl-1,10-phenanthroline has a molecular weight of 614.77 g/mol, XLogP of 12.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-dibenzothiophen-2-ylphenanthren-2-yl)-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 134410357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).