5-[8-(2,9-dimethyl-1,10-phenanthrolin-5-yl)dibenzofuran-2-yl]-2,9-dimethyl-1,10-phenanthroline

C40H28N4O — CID 118067072

IUPAC5-[8-(2,9-dimethyl-1,10-phenanthrolin-5-yl)dibenzofuran-2-yl]-2,9-dimethyl-1,10-phenanthroline
SMILESCc1ccc2cc(-c3ccc4oc5ccc(-c6cc7ccc(C)nc7c7nc(C)ccc67)cc5c4c3)c3ccc(C)nc3c2n1
InChIInChI=1S/C40H28N4O/c1-21-5-9-27-19-31(29-13-7-23(3)43-39(29)37(27)41-21)25-11-15-35-33(17-25)34-18-26(12-16-36(34)45-35)32-20-28-10-6-22(2)42-38(28)40-30(32)14-8-24(4)44-40/h5-20H,1-4H3
InChIKeyQGEHHFMKWAKFCA-UHFFFAOYSA-N
MW580.69 g/mol
LogP10.35
Rot. Bonds2

About 5-[8-(2,9-dimethyl-1,10-phenanthrolin-5-yl)dibenzofuran-2-yl]-2,9-dimethyl-1,10-phenanthroline

5-[8-(2,9-dimethyl-1,10-phenanthrolin-5-yl)dibenzofuran-2-yl]-2,9-dimethyl-1,10-phenanthroline (PubChem CID 118067072) has the molecular formula C40H28N4O and a molecular weight of 580.69 g/mol. Its IUPAC name is 5-[8-(2,9-dimethyl-1,10-phenanthrolin-5-yl)dibenzofuran-2-yl]-2,9-dimethyl-1,10-phenanthroline.

Molecular Properties

Compound Name5-[8-(2,9-dimethyl-1,10-phenanthrolin-5-yl)dibenzofuran-2-yl]-2,9-dimethyl-1,10-phenanthroline
PubChem CID118067072
Molecular FormulaC40H28N4O
Molecular Weight580.69 g/mol
Exact Mass580.23
IUPAC Name5-[8-(2,9-dimethyl-1,10-phenanthrolin-5-yl)dibenzofuran-2-yl]-2,9-dimethyl-1,10-phenanthroline
SMILESCc1ccc2cc(-c3ccc4oc5ccc(-c6cc7ccc(C)nc7c7nc(C)ccc67)cc5c4c3)c3ccc(C)nc3c2n1
InChIInChI=1S/C40H28N4O/c1-21-5-9-27-19-31(29-13-7-23(3)43-39(29)37(27)41-21)25-11-15-35-33(17-25)34-18-26(12-16-36(34)45-35)32-20-28-10-6-22(2)42-38(28)40-30(32)14-8-24(4)44-40/h5-20H,1-4H3
InChIKeyQGEHHFMKWAKFCA-UHFFFAOYSA-N
XLogP10.35
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[8-(2,9-dimethyl-1,10-phenanthrolin-5-yl)dibenzofuran-2-yl]-2,9-dimethyl-1,10-phenanthroline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(2,9-dimethyl-1,10-phenanthrolin-5-yl)phenyl]-2,9-dimethyl-1,10-phenanthroline
CID 102191847
2,6-dimethyl-3-(8-phenyldibenzofuran-2-yl)pyridine
CID 175140847
2,9-dimethyl-4,7-bis(4-methylphenyl)-1,10-phenanthroline
CID 71202847
2,8-di(chrysen-6-yl)dibenzofuran
CID 87692920
2-(5-dibenzofuran-2-ylbenzo[c]phenanthren-8-yl)dibenzofuran
CID 59282074
2-[6-(6-phenanthren-9-ylnaphthalen-2-yl)naphthalen-2-yl]dibenzofuran
CID 58569083
2-dibenzofuran-2-yl-9-(4-phenanthren-9-ylphenyl)-1,10-phenanthroline
CID 90049891
9-dibenzofuran-2-yl-2,4,7-triphenylpyrido[3,2-h]quinazoline
CID 123240155
2-(6-phenanthren-9-ylnaphthalen-2-yl)-8-phenyldibenzofuran
CID 58569217
[4-[7-(4-dimethylsilylphenyl)-2,9-dimethyl-1,10-phenanthrolin-4-yl]phenyl]-dimethylsilane
CID 137328798
2-methyl-8-(7-methyldibenzofuran-2-yl)dibenzofuran
CID 59359477
2-(2-methylphenyl)dibenzofuran
CID 118188503

Frequently Asked Questions

What is the IUPAC name of 5-[8-(2,9-dimethyl-1,10-phenanthrolin-5-yl)dibenzofuran-2-yl]-2,9-dimethyl-1,10-phenanthroline?
The IUPAC name of 5-[8-(2,9-dimethyl-1,10-phenanthrolin-5-yl)dibenzofuran-2-yl]-2,9-dimethyl-1,10-phenanthroline (CID 118067072) is 5-[8-(2,9-dimethyl-1,10-phenanthrolin-5-yl)dibenzofuran-2-yl]-2,9-dimethyl-1,10-phenanthroline.
What is the SMILES notation for 5-[8-(2,9-dimethyl-1,10-phenanthrolin-5-yl)dibenzofuran-2-yl]-2,9-dimethyl-1,10-phenanthroline?
The canonical SMILES for 5-[8-(2,9-dimethyl-1,10-phenanthrolin-5-yl)dibenzofuran-2-yl]-2,9-dimethyl-1,10-phenanthroline is Cc1ccc2cc(-c3ccc4oc5ccc(-c6cc7ccc(C)nc7c7nc(C)ccc67)cc5c4c3)c3ccc(C)nc3c2n1.
What is the InChIKey of 5-[8-(2,9-dimethyl-1,10-phenanthrolin-5-yl)dibenzofuran-2-yl]-2,9-dimethyl-1,10-phenanthroline?
The InChIKey is QGEHHFMKWAKFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N4O/c1-21-5-9-27-19-31(29-13-7-23(3)43-39(29)37(27)41-21)25-11-15-35-33(17-25)34-18-26(12-16-36(34)45-35)32-20-28-10-6-22(2)42-38(28)40-30(32)14-8-24(4)44-40/h5-20H,1-4H3.
What are the key properties of 5-[8-(2,9-dimethyl-1,10-phenanthrolin-5-yl)dibenzofuran-2-yl]-2,9-dimethyl-1,10-phenanthroline?
5-[8-(2,9-dimethyl-1,10-phenanthrolin-5-yl)dibenzofuran-2-yl]-2,9-dimethyl-1,10-phenanthroline has a molecular weight of 580.69 g/mol, XLogP of 10.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(2,9-dimethyl-1,10-phenanthrolin-5-yl)dibenzofuran-2-yl]-2,9-dimethyl-1,10-phenanthroline is sourced from PubChem (CID 118067072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).