2-[2-methyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline

C43H28N4O2 — CID 59736422

IUPAC2-[2-methyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline
SMILESCc1cc(-c2ccc3ccc4ccc(Oc5ccccc5)nc4c3n2)ccc1-c1ccc2ccc3ccc(Oc4ccccc4)nc3c2n1
InChIInChI=1S/C43H28N4O2/c1-27-26-32(36-22-17-28-12-14-30-19-24-38(46-42(30)40(28)44-36)48-33-8-4-2-5-9-33)16-21-35(27)37-23-18-29-13-15-31-20-25-39(47-43(31)41(29)45-37)49-34-10-6-3-7-11-34/h2-26H,1H3
InChIKeyYJMKOZXQKZRMRQ-UHFFFAOYSA-N
MW632.72 g/mol
LogP11.11
Rot. Bonds6

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

2-[2-methyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline (PubChem CID 59736422) has the molecular formula C43H28N4O2 and a molecular weight of 632.72 g/mol. Its IUPAC name is 2-[2-methyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline.

Molecular Properties

Compound Name2-[2-methyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline
PubChem CID59736422
Molecular FormulaC43H28N4O2
Molecular Weight632.72 g/mol
Exact Mass632.22
IUPAC Name2-[2-methyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline
SMILESCc1cc(-c2ccc3ccc4ccc(Oc5ccccc5)nc4c3n2)ccc1-c1ccc2ccc3ccc(Oc4ccccc4)nc3c2n1
InChIInChI=1S/C43H28N4O2/c1-27-26-32(36-22-17-28-12-14-30-19-24-38(46-42(30)40(28)44-36)48-33-8-4-2-5-9-33)16-21-35(27)37-23-18-29-13-15-31-20-25-39(47-43(31)41(29)45-37)49-34-10-6-3-7-11-34/h2-26H,1H3
InChIKeyYJMKOZXQKZRMRQ-UHFFFAOYSA-N
XLogP11.11
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-methyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-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 2-[2-methyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline?
The IUPAC name of 2-[2-methyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline (CID 59736422) is 2-[2-methyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline.
What is the SMILES notation for 2-[2-methyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline?
The canonical SMILES for 2-[2-methyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline is Cc1cc(-c2ccc3ccc4ccc(Oc5ccccc5)nc4c3n2)ccc1-c1ccc2ccc3ccc(Oc4ccccc4)nc3c2n1.
What is the InChIKey of 2-[2-methyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline?
The InChIKey is YJMKOZXQKZRMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N4O2/c1-27-26-32(36-22-17-28-12-14-30-19-24-38(46-42(30)40(28)44-36)48-33-8-4-2-5-9-33)16-21-35(27)37-23-18-29-13-15-31-20-25-39(47-43(31)41(29)45-37)49-34-10-6-3-7-11-34/h2-26H,1H3.
What are the key properties of 2-[2-methyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline?
2-[2-methyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline has a molecular weight of 632.72 g/mol, XLogP of 11.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline is sourced from PubChem (CID 59736422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).