2-[3-methoxy-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline

C49H30N6O — CID 118445516

IUPAC2-[3-methoxy-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
SMILESCOc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7ccc8cccnc8c7n6)c5)nc4c3n2)c1
InChIInChI=1S/C49H30N6O/c1-56-39-27-37(42-21-17-32-12-10-30-8-4-24-51-45(30)47(32)54-42)26-38(28-39)43-22-18-34-14-13-33-16-20-41(53-48(33)49(34)55-43)36-6-2-5-35(25-36)40-19-15-31-11-9-29-7-3-23-50-44(29)46(31)52-40/h2-28H,1H3
InChIKeyKJJUAGIURLQCKK-UHFFFAOYSA-N
MW718.82 g/mol
LogP11.65
Rot. Bonds5

About 2-[3-methoxy-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline

2-[3-methoxy-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 118445516) has the molecular formula C49H30N6O and a molecular weight of 718.82 g/mol. Its IUPAC name is 2-[3-methoxy-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-methoxy-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
PubChem CID118445516
Molecular FormulaC49H30N6O
Molecular Weight718.82 g/mol
Exact Mass718.25
IUPAC Name2-[3-methoxy-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
SMILESCOc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7ccc8cccnc8c7n6)c5)nc4c3n2)c1
InChIInChI=1S/C49H30N6O/c1-56-39-27-37(42-21-17-32-12-10-30-8-4-24-51-45(30)47(32)54-42)26-38(28-39)43-22-18-34-14-13-33-16-20-41(53-48(33)49(34)55-43)36-6-2-5-35(25-36)40-19-15-31-11-9-29-7-3-23-50-44(29)46(31)52-40/h2-28H,1H3
InChIKeyKJJUAGIURLQCKK-UHFFFAOYSA-N
XLogP11.65
TPSA86.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.82
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-methoxy-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[3-methoxy-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (CID 118445516) is 2-[3-methoxy-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[3-methoxy-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[3-methoxy-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is COc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7ccc8cccnc8c7n6)c5)nc4c3n2)c1.
What is the InChIKey of 2-[3-methoxy-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The InChIKey is KJJUAGIURLQCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N6O/c1-56-39-27-37(42-21-17-32-12-10-30-8-4-24-51-45(30)47(32)54-42)26-38(28-39)43-22-18-34-14-13-33-16-20-41(53-48(33)49(34)55-43)36-6-2-5-35(25-36)40-19-15-31-11-9-29-7-3-23-50-44(29)46(31)52-40/h2-28H,1H3.
What are the key properties of 2-[3-methoxy-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
2-[3-methoxy-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 718.82 g/mol, XLogP of 11.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 118445516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).