2-(2,3,5,6,7,8-hexadeuterio-4-dibenzothiophen-2-ylnaphthalen-1-yl)-1,10-phenanthroline

C34H20N2S — CID 164823113

IUPAC2-(2,3,5,6,7,8-hexadeuterio-4-dibenzothiophen-2-ylnaphthalen-1-yl)-1,10-phenanthroline
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5cccnc5c4n3)c([2H])c([2H])c(-c3ccc4sc5ccccc5c4c3)c2c1[2H]
InChIInChI=1S/C34H20N2S/c1-2-8-26-25(7-1)24(23-14-18-32-29(20-23)28-9-3-4-10-31(28)37-32)15-16-27(26)30-17-13-22-12-11-21-6-5-19-35-33(21)34(22)36-30/h1-20H/i1D,2D,7D,8D,15D,16D
InChIKeyWPGIJRCALYOYJV-YATCTRRQSA-N
MW494.65 g/mol
LogP9.64
Rot. Bonds2

About 2-(2,3,5,6,7,8-hexadeuterio-4-dibenzothiophen-2-ylnaphthalen-1-yl)-1,10-phenanthroline

2-(2,3,5,6,7,8-hexadeuterio-4-dibenzothiophen-2-ylnaphthalen-1-yl)-1,10-phenanthroline (PubChem CID 164823113) has the molecular formula C34H20N2S and a molecular weight of 494.65 g/mol. Its IUPAC name is 2-(2,3,5,6,7,8-hexadeuterio-4-dibenzothiophen-2-ylnaphthalen-1-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-(2,3,5,6,7,8-hexadeuterio-4-dibenzothiophen-2-ylnaphthalen-1-yl)-1,10-phenanthroline
PubChem CID164823113
Molecular FormulaC34H20N2S
Molecular Weight494.65 g/mol
Exact Mass494.17
IUPAC Name2-(2,3,5,6,7,8-hexadeuterio-4-dibenzothiophen-2-ylnaphthalen-1-yl)-1,10-phenanthroline
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5cccnc5c4n3)c([2H])c([2H])c(-c3ccc4sc5ccccc5c4c3)c2c1[2H]
InChIInChI=1S/C34H20N2S/c1-2-8-26-25(7-1)24(23-14-18-32-29(20-23)28-9-3-4-10-31(28)37-32)15-16-27(26)30-17-13-22-12-11-21-6-5-19-35-33(21)34(22)36-30/h1-20H/i1D,2D,7D,8D,15D,16D
InChIKeyWPGIJRCALYOYJV-YATCTRRQSA-N
XLogP9.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.65
LogP ≤ 59.64
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-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline
CID 90050142
2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 154954847
2-[2,3,5,6,7,8-hexadeuterio-4-[4-[3,4-diphenyl-5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166508820
2-[2,3,5,6,7,8-hexadeuterio-4-[4-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166509376
2-[3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)phenyl]-1,10-phenanthroline
CID 121368462
2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 90050125
3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline
CID 90050319
2-[2,3,5,6,7,8-hexadeuterio-4-(2,4,5-trinaphthalen-1-ylthiophen-3-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 166508796
2-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene
CID 176777625
2-[2,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90050133
2-[2,3,5,6,7,8-hexadeuterio-4-[3-(3,4-diphenyl-5-pyren-1-ylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166509427
2-[3-dibenzothiophen-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 154954908

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5,6,7,8-hexadeuterio-4-dibenzothiophen-2-ylnaphthalen-1-yl)-1,10-phenanthroline?
The IUPAC name of 2-(2,3,5,6,7,8-hexadeuterio-4-dibenzothiophen-2-ylnaphthalen-1-yl)-1,10-phenanthroline (CID 164823113) is 2-(2,3,5,6,7,8-hexadeuterio-4-dibenzothiophen-2-ylnaphthalen-1-yl)-1,10-phenanthroline.
What is the SMILES notation for 2-(2,3,5,6,7,8-hexadeuterio-4-dibenzothiophen-2-ylnaphthalen-1-yl)-1,10-phenanthroline?
The canonical SMILES for 2-(2,3,5,6,7,8-hexadeuterio-4-dibenzothiophen-2-ylnaphthalen-1-yl)-1,10-phenanthroline is [2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5cccnc5c4n3)c([2H])c([2H])c(-c3ccc4sc5ccccc5c4c3)c2c1[2H].
What is the InChIKey of 2-(2,3,5,6,7,8-hexadeuterio-4-dibenzothiophen-2-ylnaphthalen-1-yl)-1,10-phenanthroline?
The InChIKey is WPGIJRCALYOYJV-YATCTRRQSA-N. The full InChI is InChI=1S/C34H20N2S/c1-2-8-26-25(7-1)24(23-14-18-32-29(20-23)28-9-3-4-10-31(28)37-32)15-16-27(26)30-17-13-22-12-11-21-6-5-19-35-33(21)34(22)36-30/h1-20H/i1D,2D,7D,8D,15D,16D.
What are the key properties of 2-(2,3,5,6,7,8-hexadeuterio-4-dibenzothiophen-2-ylnaphthalen-1-yl)-1,10-phenanthroline?
2-(2,3,5,6,7,8-hexadeuterio-4-dibenzothiophen-2-ylnaphthalen-1-yl)-1,10-phenanthroline has a molecular weight of 494.65 g/mol, XLogP of 9.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,5,6,7,8-hexadeuterio-4-dibenzothiophen-2-ylnaphthalen-1-yl)-1,10-phenanthroline is sourced from PubChem (CID 164823113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).