4,7-bis[4-(4-phenoxyphenyl)phenyl]-1,10-phenanthroline

C48H32N2O2 — CID 69221832

IUPAC4,7-bis[4-(4-phenoxyphenyl)phenyl]-1,10-phenanthroline
SMILESc1ccc(Oc2ccc(-c3ccc(-c4ccnc5c4ccc4c(-c6ccc(-c7ccc(Oc8ccccc8)cc7)cc6)ccnc45)cc3)cc2)cc1
InChIInChI=1S/C48H32N2O2/c1-3-7-39(8-4-1)51-41-23-19-35(20-24-41)33-11-15-37(16-12-33)43-29-31-49-47-45(43)27-28-46-44(30-32-50-48(46)47)38-17-13-34(14-18-38)36-21-25-42(26-22-36)52-40-9-5-2-6-10-40/h1-32H
InChIKeyCBFSJICZULJCJU-UHFFFAOYSA-N
MW668.80 g/mol
LogP13.04
Rot. Bonds8

About 4,7-bis[4-(4-phenoxyphenyl)phenyl]-1,10-phenanthroline

4,7-bis[4-(4-phenoxyphenyl)phenyl]-1,10-phenanthroline (PubChem CID 69221832) has the molecular formula C48H32N2O2 and a molecular weight of 668.80 g/mol. Its IUPAC name is 4,7-bis[4-(4-phenoxyphenyl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name4,7-bis[4-(4-phenoxyphenyl)phenyl]-1,10-phenanthroline
PubChem CID69221832
Molecular FormulaC48H32N2O2
Molecular Weight668.80 g/mol
Exact Mass668.25
IUPAC Name4,7-bis[4-(4-phenoxyphenyl)phenyl]-1,10-phenanthroline
SMILESc1ccc(Oc2ccc(-c3ccc(-c4ccnc5c4ccc4c(-c6ccc(-c7ccc(Oc8ccccc8)cc7)cc6)ccnc45)cc3)cc2)cc1
InChIInChI=1S/C48H32N2O2/c1-3-7-39(8-4-1)51-41-23-19-35(20-24-41)33-11-15-37(16-12-33)43-29-31-49-47-45(43)27-28-46-44(30-32-50-48(46)47)38-17-13-34(14-18-38)36-21-25-42(26-22-36)52-40-9-5-2-6-10-40/h1-32H
InChIKeyCBFSJICZULJCJU-UHFFFAOYSA-N
XLogP13.04
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.80
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4,7-bis[4-(4-phenoxyphenyl)phenyl]-1,10-phenanthroline?
The IUPAC name of 4,7-bis[4-(4-phenoxyphenyl)phenyl]-1,10-phenanthroline (CID 69221832) is 4,7-bis[4-(4-phenoxyphenyl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 4,7-bis[4-(4-phenoxyphenyl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 4,7-bis[4-(4-phenoxyphenyl)phenyl]-1,10-phenanthroline is c1ccc(Oc2ccc(-c3ccc(-c4ccnc5c4ccc4c(-c6ccc(-c7ccc(Oc8ccccc8)cc7)cc6)ccnc45)cc3)cc2)cc1.
What is the InChIKey of 4,7-bis[4-(4-phenoxyphenyl)phenyl]-1,10-phenanthroline?
The InChIKey is CBFSJICZULJCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2O2/c1-3-7-39(8-4-1)51-41-23-19-35(20-24-41)33-11-15-37(16-12-33)43-29-31-49-47-45(43)27-28-46-44(30-32-50-48(46)47)38-17-13-34(14-18-38)36-21-25-42(26-22-36)52-40-9-5-2-6-10-40/h1-32H.
What are the key properties of 4,7-bis[4-(4-phenoxyphenyl)phenyl]-1,10-phenanthroline?
4,7-bis[4-(4-phenoxyphenyl)phenyl]-1,10-phenanthroline has a molecular weight of 668.80 g/mol, XLogP of 13.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[4-(4-phenoxyphenyl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 69221832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).