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

C32H22N2O2S — CID 90050115

IUPAC2-(4-dibenzothiophen-2-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline
SMILESCOc1c(OC)c2ccc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)nc2c2ncccc12
InChIInChI=1S/C32H22N2O2S/c1-35-31-23-7-5-17-33-29(23)30-24(32(31)36-2)14-15-26(34-30)20-11-9-19(10-12-20)21-13-16-28-25(18-21)22-6-3-4-8-27(22)37-28/h3-18H,1-2H3
InChIKeyUSPJBFGPKUOHJN-UHFFFAOYSA-N
MW498.61 g/mol
LogP8.50
Rot. Bonds4

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

2-(4-dibenzothiophen-2-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline (PubChem CID 90050115) has the molecular formula C32H22N2O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-2-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline.

Molecular Properties

Compound Name2-(4-dibenzothiophen-2-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline
PubChem CID90050115
Molecular FormulaC32H22N2O2S
Molecular Weight498.61 g/mol
Exact Mass498.14
IUPAC Name2-(4-dibenzothiophen-2-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline
SMILESCOc1c(OC)c2ccc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)nc2c2ncccc12
InChIInChI=1S/C32H22N2O2S/c1-35-31-23-7-5-17-33-29(23)30-24(32(31)36-2)14-15-26(34-30)20-11-9-19(10-12-20)21-13-16-28-25(18-21)22-6-3-4-8-27(22)37-28/h3-18H,1-2H3
InChIKeyUSPJBFGPKUOHJN-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)-5,6-dimethoxy-1,10-phenanthroline
CID 90050116
2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline
CID 90050142
3-(4-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 58410089
2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 90050125
2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 154954847
2-(7-dibenzothiophen-2-ylphenanthren-2-yl)-9-phenyl-1,10-phenanthroline
CID 134410357
3-(3-dibenzothiophen-2-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine
CID 58410093
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90050126
3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline
CID 90050319
10-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 88858573
3-[4-[4-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063218
3-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 58410043

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzothiophen-2-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline?
The IUPAC name of 2-(4-dibenzothiophen-2-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline (CID 90050115) is 2-(4-dibenzothiophen-2-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline.
What is the SMILES notation for 2-(4-dibenzothiophen-2-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline?
The canonical SMILES for 2-(4-dibenzothiophen-2-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline is COc1c(OC)c2ccc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)nc2c2ncccc12.
What is the InChIKey of 2-(4-dibenzothiophen-2-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline?
The InChIKey is USPJBFGPKUOHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2O2S/c1-35-31-23-7-5-17-33-29(23)30-24(32(31)36-2)14-15-26(34-30)20-11-9-19(10-12-20)21-13-16-28-25(18-21)22-6-3-4-8-27(22)37-28/h3-18H,1-2H3.
What are the key properties of 2-(4-dibenzothiophen-2-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline?
2-(4-dibenzothiophen-2-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-2-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline is sourced from PubChem (CID 90050115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).