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

C52H38N4O2 — CID 58954208

IUPAC2-methyl-9-[4-[[4-[9-[4-[(4-methylphenoxy)methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methoxy]phenyl]-1,10-phenanthroline
SMILESCc1ccc(OCc2ccc(-c3ccc4ccc5ccc(-c6ccc(COc7ccc(-c8ccc9ccc%10ccc(C)nc%10c9n8)cc7)cc6)nc5c4n3)cc2)cc1
InChIInChI=1S/C52H38N4O2/c1-33-3-24-44(25-4-33)57-31-35-6-11-37(12-7-35)46-28-22-42-17-18-43-23-29-47(56-52(43)51(42)55-46)38-13-8-36(9-14-38)32-58-45-26-19-39(20-27-45)48-30-21-41-16-15-40-10-5-34(2)53-49(40)50(41)54-48/h3-30H,31-32H2,1-2H3
InChIKeyPQSRQSAJGZPOKL-UHFFFAOYSA-N
MW750.90 g/mol
LogP12.66
Rot. Bonds9

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

2-methyl-9-[4-[[4-[9-[4-[(4-methylphenoxy)methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methoxy]phenyl]-1,10-phenanthroline (PubChem CID 58954208) has the molecular formula C52H38N4O2 and a molecular weight of 750.90 g/mol. Its IUPAC name is 2-methyl-9-[4-[[4-[9-[4-[(4-methylphenoxy)methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methoxy]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-methyl-9-[4-[[4-[9-[4-[(4-methylphenoxy)methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methoxy]phenyl]-1,10-phenanthroline
PubChem CID58954208
Molecular FormulaC52H38N4O2
Molecular Weight750.90 g/mol
Exact Mass750.30
IUPAC Name2-methyl-9-[4-[[4-[9-[4-[(4-methylphenoxy)methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methoxy]phenyl]-1,10-phenanthroline
SMILESCc1ccc(OCc2ccc(-c3ccc4ccc5ccc(-c6ccc(COc7ccc(-c8ccc9ccc%10ccc(C)nc%10c9n8)cc7)cc6)nc5c4n3)cc2)cc1
InChIInChI=1S/C52H38N4O2/c1-33-3-24-44(25-4-33)57-31-35-6-11-37(12-7-35)46-28-22-42-17-18-43-23-29-47(56-52(43)51(42)55-46)38-13-8-36(9-14-38)32-58-45-26-19-39(20-27-45)48-30-21-41-16-15-40-10-5-34(2)53-49(40)50(41)54-48/h3-30H,31-32H2,1-2H3
InChIKeyPQSRQSAJGZPOKL-UHFFFAOYSA-N
XLogP12.66
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.90
LogP ≤ 512.66
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-methyl-9-[4-[[4-[9-[4-[(4-methylphenoxy)methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methoxy]phenyl]-1,10-phenanthroline?
The IUPAC name of 2-methyl-9-[4-[[4-[9-[4-[(4-methylphenoxy)methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methoxy]phenyl]-1,10-phenanthroline (CID 58954208) is 2-methyl-9-[4-[[4-[9-[4-[(4-methylphenoxy)methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methoxy]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-methyl-9-[4-[[4-[9-[4-[(4-methylphenoxy)methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methoxy]phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-methyl-9-[4-[[4-[9-[4-[(4-methylphenoxy)methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methoxy]phenyl]-1,10-phenanthroline is Cc1ccc(OCc2ccc(-c3ccc4ccc5ccc(-c6ccc(COc7ccc(-c8ccc9ccc%10ccc(C)nc%10c9n8)cc7)cc6)nc5c4n3)cc2)cc1.
What is the InChIKey of 2-methyl-9-[4-[[4-[9-[4-[(4-methylphenoxy)methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methoxy]phenyl]-1,10-phenanthroline?
The InChIKey is PQSRQSAJGZPOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N4O2/c1-33-3-24-44(25-4-33)57-31-35-6-11-37(12-7-35)46-28-22-42-17-18-43-23-29-47(56-52(43)51(42)55-46)38-13-8-36(9-14-38)32-58-45-26-19-39(20-27-45)48-30-21-41-16-15-40-10-5-34(2)53-49(40)50(41)54-48/h3-30H,31-32H2,1-2H3.
What are the key properties of 2-methyl-9-[4-[[4-[9-[4-[(4-methylphenoxy)methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methoxy]phenyl]-1,10-phenanthroline?
2-methyl-9-[4-[[4-[9-[4-[(4-methylphenoxy)methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methoxy]phenyl]-1,10-phenanthroline has a molecular weight of 750.90 g/mol, XLogP of 12.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-[4-[[4-[9-[4-[(4-methylphenoxy)methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methoxy]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 58954208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).