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

C44H26N2O — CID 90049891

IUPAC2-dibenzofuran-2-yl-9-(4-phenanthren-9-ylphenyl)-1,10-phenanthroline
SMILESc1ccc2c(c1)cc(-c1ccc(-c3ccc4ccc5ccc(-c6ccc7oc8ccccc8c7c6)nc5c4n3)cc1)c1ccccc12
InChIInChI=1S/C44H26N2O/c1-2-8-33-31(7-1)25-37(35-10-4-3-9-34(33)35)27-13-15-28(16-14-27)39-22-19-29-17-18-30-20-23-40(46-44(30)43(29)45-39)32-21-24-42-38(26-32)36-11-5-6-12-41(36)47-42/h1-26H
InChIKeyJOVMHQZQHAURQL-UHFFFAOYSA-N
MW598.71 g/mol
LogP11.99
Rot. Bonds3

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

2-dibenzofuran-2-yl-9-(4-phenanthren-9-ylphenyl)-1,10-phenanthroline (PubChem CID 90049891) has the molecular formula C44H26N2O and a molecular weight of 598.71 g/mol. Its IUPAC name is 2-dibenzofuran-2-yl-9-(4-phenanthren-9-ylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-dibenzofuran-2-yl-9-(4-phenanthren-9-ylphenyl)-1,10-phenanthroline
PubChem CID90049891
Molecular FormulaC44H26N2O
Molecular Weight598.71 g/mol
Exact Mass598.20
IUPAC Name2-dibenzofuran-2-yl-9-(4-phenanthren-9-ylphenyl)-1,10-phenanthroline
SMILESc1ccc2c(c1)cc(-c1ccc(-c3ccc4ccc5ccc(-c6ccc7oc8ccccc8c7c6)nc5c4n3)cc1)c1ccccc12
InChIInChI=1S/C44H26N2O/c1-2-8-33-31(7-1)25-37(35-10-4-3-9-34(33)35)27-13-15-28(16-14-27)39-22-19-29-17-18-30-20-23-40(46-44(30)43(29)45-39)32-21-24-42-38(26-32)36-11-5-6-12-41(36)47-42/h1-26H
InChIKeyJOVMHQZQHAURQL-UHFFFAOYSA-N
XLogP11.99
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-dibenzofuran-2-yl-9-(4-triphenylen-2-ylphenyl)-1,10-phenanthroline
CID 134410345
2,9-bis(4-dibenzofuran-2-ylphenyl)-1,10-phenanthroline
CID 90050213
2-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90049902
2-[6-(6-phenanthren-9-ylnaphthalen-2-yl)naphthalen-2-yl]dibenzofuran
CID 58569083
2-(6-dibenzofuran-2-ylpyren-1-yl)-9-phenyl-1,10-phenanthroline
CID 90049952
2-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,10-phenanthroline
CID 118503436
2-[4-[6-[3,5-bis(3-dibenzofuran-2-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 123640065
2-(4-dibenzofuran-1-ylphenyl)-9-phenyl-1,10-phenanthroline
CID 90049774
2-(6-phenanthren-9-ylnaphthalen-2-yl)-8-phenyldibenzofuran
CID 58569217
2-(27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)-1,10-phenanthroline
CID 146511117
2-(4-dibenzofuran-2-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline
CID 90050253
2,4-di(chrysen-3-yl)-6-dibenzofuran-2-yl-1,3,5-triazine
CID 158404878

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-2-yl-9-(4-phenanthren-9-ylphenyl)-1,10-phenanthroline?
The IUPAC name of 2-dibenzofuran-2-yl-9-(4-phenanthren-9-ylphenyl)-1,10-phenanthroline (CID 90049891) is 2-dibenzofuran-2-yl-9-(4-phenanthren-9-ylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 2-dibenzofuran-2-yl-9-(4-phenanthren-9-ylphenyl)-1,10-phenanthroline?
The canonical SMILES for 2-dibenzofuran-2-yl-9-(4-phenanthren-9-ylphenyl)-1,10-phenanthroline is c1ccc2c(c1)cc(-c1ccc(-c3ccc4ccc5ccc(-c6ccc7oc8ccccc8c7c6)nc5c4n3)cc1)c1ccccc12.
What is the InChIKey of 2-dibenzofuran-2-yl-9-(4-phenanthren-9-ylphenyl)-1,10-phenanthroline?
The InChIKey is JOVMHQZQHAURQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2O/c1-2-8-33-31(7-1)25-37(35-10-4-3-9-34(33)35)27-13-15-28(16-14-27)39-22-19-29-17-18-30-20-23-40(46-44(30)43(29)45-39)32-21-24-42-38(26-32)36-11-5-6-12-41(36)47-42/h1-26H.
What are the key properties of 2-dibenzofuran-2-yl-9-(4-phenanthren-9-ylphenyl)-1,10-phenanthroline?
2-dibenzofuran-2-yl-9-(4-phenanthren-9-ylphenyl)-1,10-phenanthroline has a molecular weight of 598.71 g/mol, XLogP of 11.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-2-yl-9-(4-phenanthren-9-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 90049891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).