2-(4-dibenzothiophen-4-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline

C32H22N2O2S — CID 90050116

IUPAC2-(4-dibenzothiophen-4-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline
SMILESCOc1c(OC)c2ccc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc2c2ncccc12
InChIInChI=1S/C32H22N2O2S/c1-35-30-24-10-6-18-33-28(24)29-25(31(30)36-2)16-17-26(34-29)20-14-12-19(13-15-20)21-8-5-9-23-22-7-3-4-11-27(22)37-32(21)23/h3-18H,1-2H3
InChIKeyQGMWJYFXDZYZQF-UHFFFAOYSA-N
MW498.61 g/mol
LogP8.50
Rot. Bonds4

About 2-(4-dibenzothiophen-4-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline

2-(4-dibenzothiophen-4-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline (PubChem CID 90050116) has the molecular formula C32H22N2O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-4-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline.

Molecular Properties

Compound Name2-(4-dibenzothiophen-4-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline
PubChem CID90050116
Molecular FormulaC32H22N2O2S
Molecular Weight498.61 g/mol
Exact Mass498.14
IUPAC Name2-(4-dibenzothiophen-4-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline
SMILESCOc1c(OC)c2ccc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc2c2ncccc12
InChIInChI=1S/C32H22N2O2S/c1-35-30-24-10-6-18-33-28(24)29-25(31(30)36-2)16-17-26(34-29)20-14-12-19(13-15-20)21-8-5-9-23-22-7-3-4-11-27(22)37-32(21)23/h3-18H,1-2H3
InChIKeyQGMWJYFXDZYZQF-UHFFFAOYSA-N
XLogP8.50
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(4-dibenzothiophen-4-ylphenyl)-1,10-phenanthroline-5,6-dicarbonitrile
CID 90050110
2-(4-dibenzothiophen-2-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline
CID 90050115
2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline
CID 90050277
4-(4-methoxyphenyl)dibenzothiophene
CID 138456987
2-[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)phenyl]-1,10-phenanthroline
CID 138739270
3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 58410284
10-[4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063369
6-[6-[6-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine
CID 129063325
2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,10-phenanthroline
CID 154954930
10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063275
3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 129063187
5,6-dimethyl-2-[4-(5-naphthalen-1-ylnaphthalen-1-yl)phenyl]-1,10-phenanthroline
CID 175634953

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzothiophen-4-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline?
The IUPAC name of 2-(4-dibenzothiophen-4-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline (CID 90050116) is 2-(4-dibenzothiophen-4-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline.
What is the SMILES notation for 2-(4-dibenzothiophen-4-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline?
The canonical SMILES for 2-(4-dibenzothiophen-4-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline is COc1c(OC)c2ccc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc2c2ncccc12.
What is the InChIKey of 2-(4-dibenzothiophen-4-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline?
The InChIKey is QGMWJYFXDZYZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2O2S/c1-35-30-24-10-6-18-33-28(24)29-25(31(30)36-2)16-17-26(34-29)20-14-12-19(13-15-20)21-8-5-9-23-22-7-3-4-11-27(22)37-32(21)23/h3-18H,1-2H3.
What are the key properties of 2-(4-dibenzothiophen-4-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline?
2-(4-dibenzothiophen-4-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline has a molecular weight of 498.61 g/mol, XLogP of 8.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzothiophen-4-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline is sourced from PubChem (CID 90050116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).