4-dibenzofuran-4-yl-9-phenyl-2-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline

C54H32N4O — CID 90050330

IUPAC4-dibenzofuran-4-yl-9-phenyl-2-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6cc(-c7cccc8c7oc7ccccc78)c7ccc8ccc(-c9ccccc9)nc8c7n6)c5)nc4c3n2)cc1
InChIInChI=1S/C54H32N4O/c1-3-11-33(12-4-1)45-28-24-35-21-22-36-26-30-47(57-51(36)50(35)55-45)38-15-9-16-39(31-38)48-32-44(43-19-10-18-42-40-17-7-8-20-49(40)59-54(42)43)41-27-23-37-25-29-46(34-13-5-2-6-14-34)56-52(37)53(41)58-48/h1-32H
InChIKeySTNDLSJBQVFGHR-UHFFFAOYSA-N
MW752.88 g/mol
LogP14.11
Rot. Bonds5

About 4-dibenzofuran-4-yl-9-phenyl-2-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline

4-dibenzofuran-4-yl-9-phenyl-2-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 90050330) has the molecular formula C54H32N4O and a molecular weight of 752.88 g/mol. Its IUPAC name is 4-dibenzofuran-4-yl-9-phenyl-2-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name4-dibenzofuran-4-yl-9-phenyl-2-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
PubChem CID90050330
Molecular FormulaC54H32N4O
Molecular Weight752.88 g/mol
Exact Mass752.26
IUPAC Name4-dibenzofuran-4-yl-9-phenyl-2-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6cc(-c7cccc8c7oc7ccccc78)c7ccc8ccc(-c9ccccc9)nc8c7n6)c5)nc4c3n2)cc1
InChIInChI=1S/C54H32N4O/c1-3-11-33(12-4-1)45-28-24-35-21-22-36-26-30-47(57-51(36)50(35)55-45)38-15-9-16-39(31-38)48-32-44(43-19-10-18-42-40-17-7-8-20-49(40)59-54(42)43)41-27-23-37-25-29-46(34-13-5-2-6-14-34)56-52(37)53(41)58-48/h1-32H
InChIKeySTNDLSJBQVFGHR-UHFFFAOYSA-N
XLogP14.11
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.88
LogP ≤ 514.11
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-dibenzofuran-4-ylphenyl)-7-phenylbenzo[b][1,10]phenanthroline
CID 134559623
2-(6-dibenzofuran-4-ylnaphthalen-2-yl)-7-phenylbenzo[b][1,10]phenanthroline
CID 134559717
2-(3-dibenzofuran-4-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline
CID 90049811
2-(4-dibenzofuran-4-ylphenyl)-4,9-diphenylpyrido[3,2-h]quinazoline
CID 156574256
2-[3-(5-naphthalen-1-ylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 164835114
2-dibenzofuran-4-yl-9-[3-(2,3-diphenylquinoxalin-6-yl)phenyl]-1,10-phenanthroline
CID 176785300
2-[4-(3-oxapentacyclo[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)naphthalen-1-yl]-9-phenyl-1,10-phenanthroline
CID 138739045
2-(3-dibenzofuran-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyridine
CID 89369609
2-(4-dibenzofuran-4-ylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 90049933
2-chloro-4-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidine
CID 146489037
2-dibenzofuran-4-yl-4-phenyl-6-triphenylen-2-ylpyrimidine
CID 129223980
2-phenyl-9-[6-[(9S)-3-phenyl-9H-fluoren-9-yl]dibenzofuran-3-yl]-1,10-phenanthroline
CID 146335944

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-4-yl-9-phenyl-2-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 4-dibenzofuran-4-yl-9-phenyl-2-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (CID 90050330) is 4-dibenzofuran-4-yl-9-phenyl-2-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 4-dibenzofuran-4-yl-9-phenyl-2-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 4-dibenzofuran-4-yl-9-phenyl-2-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6cc(-c7cccc8c7oc7ccccc78)c7ccc8ccc(-c9ccccc9)nc8c7n6)c5)nc4c3n2)cc1.
What is the InChIKey of 4-dibenzofuran-4-yl-9-phenyl-2-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The InChIKey is STNDLSJBQVFGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4O/c1-3-11-33(12-4-1)45-28-24-35-21-22-36-26-30-47(57-51(36)50(35)55-45)38-15-9-16-39(31-38)48-32-44(43-19-10-18-42-40-17-7-8-20-49(40)59-54(42)43)41-27-23-37-25-29-46(34-13-5-2-6-14-34)56-52(37)53(41)58-48/h1-32H.
What are the key properties of 4-dibenzofuran-4-yl-9-phenyl-2-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
4-dibenzofuran-4-yl-9-phenyl-2-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 752.88 g/mol, XLogP of 14.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-4-yl-9-phenyl-2-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 90050330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).