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

C50H34N4O — CID 10865412

IUPAC2-(4-methylphenyl)-9-[4-[4-[9-(4-methylphenyl)-1,10-phenanthrolin-2-yl]phenoxy]phenyl]-1,10-phenanthroline
SMILESCc1ccc(-c2ccc3ccc4ccc(-c5ccc(Oc6ccc(-c7ccc8ccc9ccc(-c%10ccc(C)cc%10)nc9c8n7)cc6)cc5)nc4c3n2)cc1
InChIInChI=1S/C50H34N4O/c1-31-3-7-33(8-4-31)43-27-19-37-11-13-39-21-29-45(53-49(39)47(37)51-43)35-15-23-41(24-16-35)55-42-25-17-36(18-26-42)46-30-22-40-14-12-38-20-28-44(52-48(38)50(40)54-46)34-9-5-32(2)6-10-34/h3-30H,1-2H3
InChIKeyDFYQQYGJTHQYNA-UHFFFAOYSA-N
MW706.85 g/mol
LogP12.96
Rot. Bonds6

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

2-(4-methylphenyl)-9-[4-[4-[9-(4-methylphenyl)-1,10-phenanthrolin-2-yl]phenoxy]phenyl]-1,10-phenanthroline (PubChem CID 10865412) has the molecular formula C50H34N4O and a molecular weight of 706.85 g/mol. Its IUPAC name is 2-(4-methylphenyl)-9-[4-[4-[9-(4-methylphenyl)-1,10-phenanthrolin-2-yl]phenoxy]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-(4-methylphenyl)-9-[4-[4-[9-(4-methylphenyl)-1,10-phenanthrolin-2-yl]phenoxy]phenyl]-1,10-phenanthroline
PubChem CID10865412
Molecular FormulaC50H34N4O
Molecular Weight706.85 g/mol
Exact Mass706.27
IUPAC Name2-(4-methylphenyl)-9-[4-[4-[9-(4-methylphenyl)-1,10-phenanthrolin-2-yl]phenoxy]phenyl]-1,10-phenanthroline
SMILESCc1ccc(-c2ccc3ccc4ccc(-c5ccc(Oc6ccc(-c7ccc8ccc9ccc(-c%10ccc(C)cc%10)nc9c8n7)cc6)cc5)nc4c3n2)cc1
InChIInChI=1S/C50H34N4O/c1-31-3-7-33(8-4-31)43-27-19-37-11-13-39-21-29-45(53-49(39)47(37)51-43)35-15-23-41(24-16-35)55-42-25-17-36(18-26-42)46-30-22-40-14-12-38-20-28-44(52-48(38)50(40)54-46)34-9-5-32(2)6-10-34/h3-30H,1-2H3
InChIKeyDFYQQYGJTHQYNA-UHFFFAOYSA-N
XLogP12.96
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.85
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methylphenyl)-9-[4-[4-[9-(4-methylphenyl)-1,10-phenanthrolin-2-yl]phenoxy]phenyl]-1,10-phenanthroline?
The IUPAC name of 2-(4-methylphenyl)-9-[4-[4-[9-(4-methylphenyl)-1,10-phenanthrolin-2-yl]phenoxy]phenyl]-1,10-phenanthroline (CID 10865412) is 2-(4-methylphenyl)-9-[4-[4-[9-(4-methylphenyl)-1,10-phenanthrolin-2-yl]phenoxy]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-(4-methylphenyl)-9-[4-[4-[9-(4-methylphenyl)-1,10-phenanthrolin-2-yl]phenoxy]phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-(4-methylphenyl)-9-[4-[4-[9-(4-methylphenyl)-1,10-phenanthrolin-2-yl]phenoxy]phenyl]-1,10-phenanthroline is Cc1ccc(-c2ccc3ccc4ccc(-c5ccc(Oc6ccc(-c7ccc8ccc9ccc(-c%10ccc(C)cc%10)nc9c8n7)cc6)cc5)nc4c3n2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-9-[4-[4-[9-(4-methylphenyl)-1,10-phenanthrolin-2-yl]phenoxy]phenyl]-1,10-phenanthroline?
The InChIKey is DFYQQYGJTHQYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N4O/c1-31-3-7-33(8-4-31)43-27-19-37-11-13-39-21-29-45(53-49(39)47(37)51-43)35-15-23-41(24-16-35)55-42-25-17-36(18-26-42)46-30-22-40-14-12-38-20-28-44(52-48(38)50(40)54-46)34-9-5-32(2)6-10-34/h3-30H,1-2H3.
What are the key properties of 2-(4-methylphenyl)-9-[4-[4-[9-(4-methylphenyl)-1,10-phenanthrolin-2-yl]phenoxy]phenyl]-1,10-phenanthroline?
2-(4-methylphenyl)-9-[4-[4-[9-(4-methylphenyl)-1,10-phenanthrolin-2-yl]phenoxy]phenyl]-1,10-phenanthroline has a molecular weight of 706.85 g/mol, XLogP of 12.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-9-[4-[4-[9-(4-methylphenyl)-1,10-phenanthrolin-2-yl]phenoxy]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 10865412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).