2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline

C57H40N4O2 — CID 59736459

IUPAC2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline
SMILESCOc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(-c4ccc(-c5cc(-c6ccccc6)c6ccc7c(-c8ccccc8)cc(OC)nc7c6n5)c(C)c4)nc3c2n1
InChIInChI=1S/C57H40N4O2/c1-35-30-40(50-31-46(36-16-8-4-9-17-36)42-26-28-44-48(38-20-12-6-13-21-38)33-52(62-2)60-56(44)54(42)58-50)24-25-41(35)51-32-47(37-18-10-5-11-19-37)43-27-29-45-49(39-22-14-7-15-23-39)34-53(63-3)61-57(45)55(43)59-51/h4-34H,1-3H3
InChIKeyWXIVJALQLDLNGU-UHFFFAOYSA-N
MW812.97 g/mol
LogP14.21
Rot. Bonds8

About 2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline

2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline (PubChem CID 59736459) has the molecular formula C57H40N4O2 and a molecular weight of 812.97 g/mol. Its IUPAC name is 2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline
PubChem CID59736459
Molecular FormulaC57H40N4O2
Molecular Weight812.97 g/mol
Exact Mass812.32
IUPAC Name2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline
SMILESCOc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(-c4ccc(-c5cc(-c6ccccc6)c6ccc7c(-c8ccccc8)cc(OC)nc7c6n5)c(C)c4)nc3c2n1
InChIInChI=1S/C57H40N4O2/c1-35-30-40(50-31-46(36-16-8-4-9-17-36)42-26-28-44-48(38-20-12-6-13-21-38)33-52(62-2)60-56(44)54(42)58-50)24-25-41(35)51-32-47(37-18-10-5-11-19-37)43-27-29-45-49(39-22-14-7-15-23-39)34-53(63-3)61-57(45)55(43)59-51/h4-34H,1-3H3
InChIKeyWXIVJALQLDLNGU-UHFFFAOYSA-N
XLogP14.21
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.97
LogP ≤ 514.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-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-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline?
The IUPAC name of 2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline (CID 59736459) is 2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline?
The canonical SMILES for 2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline is COc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(-c4ccc(-c5cc(-c6ccccc6)c6ccc7c(-c8ccccc8)cc(OC)nc7c6n5)c(C)c4)nc3c2n1.
What is the InChIKey of 2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline?
The InChIKey is WXIVJALQLDLNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N4O2/c1-35-30-40(50-31-46(36-16-8-4-9-17-36)42-26-28-44-48(38-20-12-6-13-21-38)33-52(62-2)60-56(44)54(42)58-50)24-25-41(35)51-32-47(37-18-10-5-11-19-37)43-27-29-45-49(39-22-14-7-15-23-39)34-53(63-3)61-57(45)55(43)59-51/h4-34H,1-3H3.
What are the key properties of 2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline?
2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline has a molecular weight of 812.97 g/mol, XLogP of 14.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 59736459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).