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

C48H28N2O2 — CID 90050213

IUPAC2,9-bis(4-dibenzofuran-2-ylphenyl)-1,10-phenanthroline
SMILESc1ccc2c(c1)oc1ccc(-c3ccc(-c4ccc5ccc6ccc(-c7ccc(-c8ccc9oc%10ccccc%10c9c8)cc7)nc6c5n4)cc3)cc12
InChIInChI=1S/C48H28N2O2/c1-3-7-43-37(5-1)39-27-35(21-25-45(39)51-43)29-9-13-31(14-10-29)41-23-19-33-17-18-34-20-24-42(50-48(34)47(33)49-41)32-15-11-30(12-16-32)36-22-26-46-40(28-36)38-6-2-4-8-44(38)52-46/h1-28H
InChIKeyPVZRIWBXKKTMSG-UHFFFAOYSA-N
MW664.76 g/mol
LogP13.25
Rot. Bonds4

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

2,9-bis(4-dibenzofuran-2-ylphenyl)-1,10-phenanthroline (PubChem CID 90050213) has the molecular formula C48H28N2O2 and a molecular weight of 664.76 g/mol. Its IUPAC name is 2,9-bis(4-dibenzofuran-2-ylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis(4-dibenzofuran-2-ylphenyl)-1,10-phenanthroline
PubChem CID90050213
Molecular FormulaC48H28N2O2
Molecular Weight664.76 g/mol
Exact Mass664.22
IUPAC Name2,9-bis(4-dibenzofuran-2-ylphenyl)-1,10-phenanthroline
SMILESc1ccc2c(c1)oc1ccc(-c3ccc(-c4ccc5ccc6ccc(-c7ccc(-c8ccc9oc%10ccccc%10c9c8)cc7)nc6c5n4)cc3)cc12
InChIInChI=1S/C48H28N2O2/c1-3-7-43-37(5-1)39-27-35(21-25-45(39)51-43)29-9-13-31(14-10-29)41-23-19-33-17-18-34-20-24-42(50-48(34)47(33)49-41)32-15-11-30(12-16-32)36-22-26-46-40(28-36)38-6-2-4-8-44(38)52-46/h1-28H
InChIKeyPVZRIWBXKKTMSG-UHFFFAOYSA-N
XLogP13.25
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.76
LogP ≤ 513.25
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-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90049902
2-dibenzofuran-2-yl-9-(4-triphenylen-2-ylphenyl)-1,10-phenanthroline
CID 134410345
2-dibenzofuran-2-yl-9-(4-phenanthren-9-ylphenyl)-1,10-phenanthroline
CID 90049891
2-(4-dibenzofuran-2-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline
CID 90050253
11-(4-dibenzofuran-2-ylphenyl)benzo[f][1,10]phenanthroline
CID 90049940
2-(6-dibenzofuran-2-ylpyren-1-yl)-9-phenyl-1,10-phenanthroline
CID 90049952
2-[4-[4-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-1,9-phenanthroline
CID 164945027
2-[4-[6-[3,5-bis(3-dibenzofuran-2-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 123640065
2-[4-(6-dibenzofuran-2-ylnaphthalen-2-yl)phenyl]pyridine
CID 171056233
2-(4-naphtho[2,1-b][1]benzofuran-9-ylphenyl)-9-phenyl-1,10-phenanthroline
CID 90049914
4-[4-(6-dibenzofuran-2-ylnaphthalen-2-yl)phenyl]pyridine
CID 171056412
2-(4-bromophenyl)-9-phenyl-1,10-phenanthroline;dibenzofuran-2-ylboronic acid;2-(4-dibenzofuran-2-ylphenyl)-9-phenyl-1,10-phenanthroline;1,4-dibromobenzene;1,10-phenanthroline;2-phenyl-1,10-phenanthroline
CID 158637922

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(4-dibenzofuran-2-ylphenyl)-1,10-phenanthroline?
The IUPAC name of 2,9-bis(4-dibenzofuran-2-ylphenyl)-1,10-phenanthroline (CID 90050213) is 2,9-bis(4-dibenzofuran-2-ylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis(4-dibenzofuran-2-ylphenyl)-1,10-phenanthroline?
The canonical SMILES for 2,9-bis(4-dibenzofuran-2-ylphenyl)-1,10-phenanthroline is c1ccc2c(c1)oc1ccc(-c3ccc(-c4ccc5ccc6ccc(-c7ccc(-c8ccc9oc%10ccccc%10c9c8)cc7)nc6c5n4)cc3)cc12.
What is the InChIKey of 2,9-bis(4-dibenzofuran-2-ylphenyl)-1,10-phenanthroline?
The InChIKey is PVZRIWBXKKTMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2O2/c1-3-7-43-37(5-1)39-27-35(21-25-45(39)51-43)29-9-13-31(14-10-29)41-23-19-33-17-18-34-20-24-42(50-48(34)47(33)49-41)32-15-11-30(12-16-32)36-22-26-46-40(28-36)38-6-2-4-8-44(38)52-46/h1-28H.
What are the key properties of 2,9-bis(4-dibenzofuran-2-ylphenyl)-1,10-phenanthroline?
2,9-bis(4-dibenzofuran-2-ylphenyl)-1,10-phenanthroline has a molecular weight of 664.76 g/mol, XLogP of 13.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(4-dibenzofuran-2-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 90050213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).