9-[2,5-dimethyl-4-(9-phenoxy-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-phenoxy-4-phenyl-1,10-phenanthroline

C56H38N4O2 — CID 59736527

IUPAC9-[2,5-dimethyl-4-(9-phenoxy-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-phenoxy-4-phenyl-1,10-phenanthroline
SMILESCc1cc(-c2ccc3ccc4c(-c5ccccc5)cc(Oc5ccccc5)nc4c3n2)c(C)cc1-c1ccc2ccc3c(-c4ccccc4)cc(Oc4ccccc4)nc3c2n1
InChIInChI=1S/C56H38N4O2/c1-35-31-46(50-30-26-40-24-28-44-48(38-17-9-4-10-18-38)34-52(60-56(44)54(40)58-50)62-42-21-13-6-14-22-42)36(2)32-45(35)49-29-25-39-23-27-43-47(37-15-7-3-8-16-37)33-51(59-55(43)53(39)57-49)61-41-19-11-5-12-20-41/h3-34H,1-2H3
InChIKeyOXRWZWZRCJKYNR-UHFFFAOYSA-N
MW798.95 g/mol
LogP14.75
Rot. Bonds8

About 9-[2,5-dimethyl-4-(9-phenoxy-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-phenoxy-4-phenyl-1,10-phenanthroline

9-[2,5-dimethyl-4-(9-phenoxy-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-phenoxy-4-phenyl-1,10-phenanthroline (PubChem CID 59736527) has the molecular formula C56H38N4O2 and a molecular weight of 798.95 g/mol. Its IUPAC name is 9-[2,5-dimethyl-4-(9-phenoxy-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-phenoxy-4-phenyl-1,10-phenanthroline.

Molecular Properties

Compound Name9-[2,5-dimethyl-4-(9-phenoxy-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-phenoxy-4-phenyl-1,10-phenanthroline
PubChem CID59736527
Molecular FormulaC56H38N4O2
Molecular Weight798.95 g/mol
Exact Mass798.30
IUPAC Name9-[2,5-dimethyl-4-(9-phenoxy-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-phenoxy-4-phenyl-1,10-phenanthroline
SMILESCc1cc(-c2ccc3ccc4c(-c5ccccc5)cc(Oc5ccccc5)nc4c3n2)c(C)cc1-c1ccc2ccc3c(-c4ccccc4)cc(Oc4ccccc4)nc3c2n1
InChIInChI=1S/C56H38N4O2/c1-35-31-46(50-30-26-40-24-28-44-48(38-17-9-4-10-18-38)34-52(60-56(44)54(40)58-50)62-42-21-13-6-14-22-42)36(2)32-45(35)49-29-25-39-23-27-43-47(37-15-7-3-8-16-37)33-51(59-55(43)53(39)57-49)61-41-19-11-5-12-20-41/h3-34H,1-2H3
InChIKeyOXRWZWZRCJKYNR-UHFFFAOYSA-N
XLogP14.75
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.95
LogP ≤ 514.75
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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Related Compounds

2-[2,5-dimethyl-4-(9-methyl-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-methyl-4,7-diphenyl-1,10-phenanthroline
CID 59736414
2-methyl-9-[2-methyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-4-phenyl-1,10-phenanthroline
CID 59736480
9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline
CID 59736484
2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 11375703
4,7-diphenyl-2,9-bis(3,4,5-trimethylphenyl)-1,10-phenanthroline
CID 22972089
2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
2,9-diphenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 168818398
2,9-bis(2,5-dimethylphenyl)-4,7-bis(4-phenylphenyl)-1,10-phenanthroline
CID 70909605
2-methyl-4,7,9-triphenyl-1,10-phenanthroline
CID 58704555
2,9-bis(5-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 23405085
2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-4-phenyl-1,10-phenanthroline
CID 168818387
(9-carboxyoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl) hydrogen carbonate
CID 70353159

Frequently Asked Questions

What is the IUPAC name of 9-[2,5-dimethyl-4-(9-phenoxy-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-phenoxy-4-phenyl-1,10-phenanthroline?
The IUPAC name of 9-[2,5-dimethyl-4-(9-phenoxy-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-phenoxy-4-phenyl-1,10-phenanthroline (CID 59736527) is 9-[2,5-dimethyl-4-(9-phenoxy-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-phenoxy-4-phenyl-1,10-phenanthroline.
What is the SMILES notation for 9-[2,5-dimethyl-4-(9-phenoxy-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-phenoxy-4-phenyl-1,10-phenanthroline?
The canonical SMILES for 9-[2,5-dimethyl-4-(9-phenoxy-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-phenoxy-4-phenyl-1,10-phenanthroline is Cc1cc(-c2ccc3ccc4c(-c5ccccc5)cc(Oc5ccccc5)nc4c3n2)c(C)cc1-c1ccc2ccc3c(-c4ccccc4)cc(Oc4ccccc4)nc3c2n1.
What is the InChIKey of 9-[2,5-dimethyl-4-(9-phenoxy-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-phenoxy-4-phenyl-1,10-phenanthroline?
The InChIKey is OXRWZWZRCJKYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N4O2/c1-35-31-46(50-30-26-40-24-28-44-48(38-17-9-4-10-18-38)34-52(60-56(44)54(40)58-50)62-42-21-13-6-14-22-42)36(2)32-45(35)49-29-25-39-23-27-43-47(37-15-7-3-8-16-37)33-51(59-55(43)53(39)57-49)61-41-19-11-5-12-20-41/h3-34H,1-2H3.
What are the key properties of 9-[2,5-dimethyl-4-(9-phenoxy-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-phenoxy-4-phenyl-1,10-phenanthroline?
9-[2,5-dimethyl-4-(9-phenoxy-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-phenoxy-4-phenyl-1,10-phenanthroline has a molecular weight of 798.95 g/mol, XLogP of 14.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,5-dimethyl-4-(9-phenoxy-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-phenoxy-4-phenyl-1,10-phenanthroline is sourced from PubChem (CID 59736527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).