2-(4-dibenzofuran-2-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline

C42H24N2OS — CID 90050253

IUPAC2-(4-dibenzofuran-2-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline
SMILESc1ccc2c(c1)oc1ccc(-c3ccc(-c4ccc5ccc6ccc(-c7cccc8c7sc7ccccc78)nc6c5n4)cc3)cc12
InChIInChI=1S/C42H24N2OS/c1-3-10-37-30(6-1)34-24-29(20-23-38(34)45-37)25-12-14-26(15-13-25)35-21-18-27-16-17-28-19-22-36(44-41(28)40(27)43-35)33-9-5-8-32-31-7-2-4-11-39(31)46-42(32)33/h1-24H
InChIKeyPJSSJETZKGBDEC-UHFFFAOYSA-N
MW604.73 g/mol
LogP12.05
Rot. Bonds3

About 2-(4-dibenzofuran-2-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline

2-(4-dibenzofuran-2-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline (PubChem CID 90050253) has the molecular formula C42H24N2OS and a molecular weight of 604.73 g/mol. Its IUPAC name is 2-(4-dibenzofuran-2-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline.

Molecular Properties

Compound Name2-(4-dibenzofuran-2-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline
PubChem CID90050253
Molecular FormulaC42H24N2OS
Molecular Weight604.73 g/mol
Exact Mass604.16
IUPAC Name2-(4-dibenzofuran-2-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline
SMILESc1ccc2c(c1)oc1ccc(-c3ccc(-c4ccc5ccc6ccc(-c7cccc8c7sc7ccccc78)nc6c5n4)cc3)cc12
InChIInChI=1S/C42H24N2OS/c1-3-10-37-30(6-1)34-24-29(20-23-38(34)45-37)25-12-14-26(15-13-25)35-21-18-27-16-17-28-19-22-36(44-41(28)40(27)43-35)33-9-5-8-32-31-7-2-4-11-39(31)46-42(32)33/h1-24H
InChIKeyPJSSJETZKGBDEC-UHFFFAOYSA-N
XLogP12.05
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,9-bis(4-dibenzofuran-2-ylphenyl)-1,10-phenanthroline
CID 90050213
2-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 90050285
2-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90049902
2-dibenzothiophen-4-yldibenzofuran
CID 137466632
4-[3-(4-dibenzofuran-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]-2,6-diphenylpyrimidine
CID 171584514
2-dibenzofuran-2-yl-9-(4-triphenylen-2-ylphenyl)-1,10-phenanthroline
CID 134410345
2-dibenzothiophen-4-yl-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166952521
4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-(2-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidine
CID 171584527
2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran
CID 139572206
2-(8-dibenzofuran-3-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 162780089
2-(2-dibenzothiophen-4-ylphenyl)-9-naphthalen-2-yl-1,10-phenanthroline
CID 90049996
2-(6-dibenzofuran-2-ylnaphthalen-2-yl)-4-dibenzothiophen-4-yl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 176632674

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzofuran-2-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline?
The IUPAC name of 2-(4-dibenzofuran-2-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline (CID 90050253) is 2-(4-dibenzofuran-2-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline.
What is the SMILES notation for 2-(4-dibenzofuran-2-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline?
The canonical SMILES for 2-(4-dibenzofuran-2-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline is c1ccc2c(c1)oc1ccc(-c3ccc(-c4ccc5ccc6ccc(-c7cccc8c7sc7ccccc78)nc6c5n4)cc3)cc12.
What is the InChIKey of 2-(4-dibenzofuran-2-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline?
The InChIKey is PJSSJETZKGBDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2OS/c1-3-10-37-30(6-1)34-24-29(20-23-38(34)45-37)25-12-14-26(15-13-25)35-21-18-27-16-17-28-19-22-36(44-41(28)40(27)43-35)33-9-5-8-32-31-7-2-4-11-39(31)46-42(32)33/h1-24H.
What are the key properties of 2-(4-dibenzofuran-2-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline?
2-(4-dibenzofuran-2-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline has a molecular weight of 604.73 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzofuran-2-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline is sourced from PubChem (CID 90050253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).