4,7-bis(1-benzofuran-2-yl)-2,9-dimethyl-1,10-phenanthroline

C30H20N2O2 — CID 177473351

IUPAC4,7-bis(1-benzofuran-2-yl)-2,9-dimethyl-1,10-phenanthroline
SMILESCc1cc(-c2cc3ccccc3o2)c2ccc3c(-c4cc5ccccc5o4)cc(C)nc3c2n1
InChIInChI=1S/C30H20N2O2/c1-17-13-23(27-15-19-7-3-5-9-25(19)33-27)21-11-12-22-24(14-18(2)32-30(22)29(21)31-17)28-16-20-8-4-6-10-26(20)34-28/h3-16H,1-2H3
InChIKeyQSYUWIOUCBUXOT-UHFFFAOYSA-N
MW440.50 g/mol
LogP8.23
Rot. Bonds2

About 4,7-bis(1-benzofuran-2-yl)-2,9-dimethyl-1,10-phenanthroline

4,7-bis(1-benzofuran-2-yl)-2,9-dimethyl-1,10-phenanthroline (PubChem CID 177473351) has the molecular formula C30H20N2O2 and a molecular weight of 440.50 g/mol. Its IUPAC name is 4,7-bis(1-benzofuran-2-yl)-2,9-dimethyl-1,10-phenanthroline.

Molecular Properties

Compound Name4,7-bis(1-benzofuran-2-yl)-2,9-dimethyl-1,10-phenanthroline
PubChem CID177473351
Molecular FormulaC30H20N2O2
Molecular Weight440.50 g/mol
Exact Mass440.15
IUPAC Name4,7-bis(1-benzofuran-2-yl)-2,9-dimethyl-1,10-phenanthroline
SMILESCc1cc(-c2cc3ccccc3o2)c2ccc3c(-c4cc5ccccc5o4)cc(C)nc3c2n1
InChIInChI=1S/C30H20N2O2/c1-17-13-23(27-15-19-7-3-5-9-25(19)33-27)21-11-12-22-24(14-18(2)32-30(22)29(21)31-17)28-16-20-8-4-6-10-26(20)34-28/h3-16H,1-2H3
InChIKeyQSYUWIOUCBUXOT-UHFFFAOYSA-N
XLogP8.23
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,7-bis(1-benzofuran-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

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(1-benzofuran-2-yl)-2,9-dimethyl-1,10-phenanthroline?
The IUPAC name of 4,7-bis(1-benzofuran-2-yl)-2,9-dimethyl-1,10-phenanthroline (CID 177473351) is 4,7-bis(1-benzofuran-2-yl)-2,9-dimethyl-1,10-phenanthroline.
What is the SMILES notation for 4,7-bis(1-benzofuran-2-yl)-2,9-dimethyl-1,10-phenanthroline?
The canonical SMILES for 4,7-bis(1-benzofuran-2-yl)-2,9-dimethyl-1,10-phenanthroline is Cc1cc(-c2cc3ccccc3o2)c2ccc3c(-c4cc5ccccc5o4)cc(C)nc3c2n1.
What is the InChIKey of 4,7-bis(1-benzofuran-2-yl)-2,9-dimethyl-1,10-phenanthroline?
The InChIKey is QSYUWIOUCBUXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O2/c1-17-13-23(27-15-19-7-3-5-9-25(19)33-27)21-11-12-22-24(14-18(2)32-30(22)29(21)31-17)28-16-20-8-4-6-10-26(20)34-28/h3-16H,1-2H3.
What are the key properties of 4,7-bis(1-benzofuran-2-yl)-2,9-dimethyl-1,10-phenanthroline?
4,7-bis(1-benzofuran-2-yl)-2,9-dimethyl-1,10-phenanthroline has a molecular weight of 440.50 g/mol, XLogP of 8.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(1-benzofuran-2-yl)-2,9-dimethyl-1,10-phenanthroline is sourced from PubChem (CID 177473351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).