2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline

C58H42N4O2 — CID 59736546

IUPAC2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline
SMILESCOc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(-c4cc(C)c(-c5cc(-c6ccccc6)c6ccc7c(-c8ccccc8)cc(OC)nc7c6n5)cc4C)nc3c2n1
InChIInChI=1S/C58H42N4O2/c1-35-29-46(52-32-48(38-19-11-6-12-20-38)42-26-28-44-50(40-23-15-8-16-24-40)34-54(64-4)62-58(44)56(42)60-52)36(2)30-45(35)51-31-47(37-17-9-5-10-18-37)41-25-27-43-49(39-21-13-7-14-22-39)33-53(63-3)61-57(43)55(41)59-51/h5-34H,1-4H3
InChIKeyUETZZSUAJKJUIS-UHFFFAOYSA-N
MW827.00 g/mol
LogP14.52
Rot. Bonds8

About 2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline

2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline (PubChem CID 59736546) has the molecular formula C58H42N4O2 and a molecular weight of 827.00 g/mol. Its IUPAC name is 2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline
PubChem CID59736546
Molecular FormulaC58H42N4O2
Molecular Weight827.00 g/mol
Exact Mass826.33
IUPAC Name2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline
SMILESCOc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(-c4cc(C)c(-c5cc(-c6ccccc6)c6ccc7c(-c8ccccc8)cc(OC)nc7c6n5)cc4C)nc3c2n1
InChIInChI=1S/C58H42N4O2/c1-35-29-46(52-32-48(38-19-11-6-12-20-38)42-26-28-44-50(40-23-15-8-16-24-40)34-54(64-4)62-58(44)56(42)60-52)36(2)30-45(35)51-31-47(37-17-9-5-10-18-37)41-25-27-43-49(39-21-13-7-14-22-39)33-53(63-3)61-57(43)55(41)59-51/h5-34H,1-4H3
InChIKeyUETZZSUAJKJUIS-UHFFFAOYSA-N
XLogP14.52
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.00
LogP ≤ 514.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline?
The IUPAC name of 2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline (CID 59736546) is 2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-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)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline?
The canonical SMILES for 2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline is COc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(-c4cc(C)c(-c5cc(-c6ccccc6)c6ccc7c(-c8ccccc8)cc(OC)nc7c6n5)cc4C)nc3c2n1.
What is the InChIKey of 2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline?
The InChIKey is UETZZSUAJKJUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N4O2/c1-35-29-46(52-32-48(38-19-11-6-12-20-38)42-26-28-44-50(40-23-15-8-16-24-40)34-54(64-4)62-58(44)56(42)60-52)36(2)30-45(35)51-31-47(37-17-9-5-10-18-37)41-25-27-43-49(39-21-13-7-14-22-39)33-53(63-3)61-57(43)55(41)59-51/h5-34H,1-4H3.
What are the key properties of 2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline?
2-methoxy-9-[4-(9-methoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline has a molecular weight of 827.00 g/mol, XLogP of 14.52, 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)-2,5-dimethylphenyl]-4,7-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 59736546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).