2-[5-(1,10-phenanthrolin-2-yl)anthracen-1-yl]-1,10-phenanthroline

C38H22N4 — CID 10792409

IUPAC2-[5-(1,10-phenanthrolin-2-yl)anthracen-1-yl]-1,10-phenanthroline
SMILESc1cc(-c2ccc3ccc4cccnc4c3n2)c2cc3cccc(-c4ccc5ccc6cccnc6c5n4)c3cc2c1
InChIInChI=1S/C38H22N4/c1-5-27-21-32-28(6-2-10-30(32)34-18-16-26-14-12-24-8-4-20-40-36(24)38(26)42-34)22-31(27)29(9-1)33-17-15-25-13-11-23-7-3-19-39-35(23)37(25)41-33/h1-22H
InChIKeyAOTNMHIQKKWTDE-UHFFFAOYSA-N
MW534.62 g/mol
LogP9.52
Rot. Bonds2

About 2-[5-(1,10-phenanthrolin-2-yl)anthracen-1-yl]-1,10-phenanthroline

2-[5-(1,10-phenanthrolin-2-yl)anthracen-1-yl]-1,10-phenanthroline (PubChem CID 10792409) has the molecular formula C38H22N4 and a molecular weight of 534.62 g/mol. Its IUPAC name is 2-[5-(1,10-phenanthrolin-2-yl)anthracen-1-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[5-(1,10-phenanthrolin-2-yl)anthracen-1-yl]-1,10-phenanthroline
PubChem CID10792409
Molecular FormulaC38H22N4
Molecular Weight534.62 g/mol
Exact Mass534.18
IUPAC Name2-[5-(1,10-phenanthrolin-2-yl)anthracen-1-yl]-1,10-phenanthroline
SMILESc1cc(-c2ccc3ccc4cccnc4c3n2)c2cc3cccc(-c4ccc5ccc6cccnc6c5n4)c3cc2c1
InChIInChI=1S/C38H22N4/c1-5-27-21-32-28(6-2-10-30(32)34-18-16-26-14-12-24-8-4-20-40-36(24)38(26)42-34)22-31(27)29(9-1)33-17-15-25-13-11-23-7-3-19-39-35(23)37(25)41-33/h1-22H
InChIKeyAOTNMHIQKKWTDE-UHFFFAOYSA-N
XLogP9.52
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,10-phenanthrolin-2-yl)anthracen-1-yl]-1,10-phenanthroline?
The IUPAC name of 2-[5-(1,10-phenanthrolin-2-yl)anthracen-1-yl]-1,10-phenanthroline (CID 10792409) is 2-[5-(1,10-phenanthrolin-2-yl)anthracen-1-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[5-(1,10-phenanthrolin-2-yl)anthracen-1-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[5-(1,10-phenanthrolin-2-yl)anthracen-1-yl]-1,10-phenanthroline is c1cc(-c2ccc3ccc4cccnc4c3n2)c2cc3cccc(-c4ccc5ccc6cccnc6c5n4)c3cc2c1.
What is the InChIKey of 2-[5-(1,10-phenanthrolin-2-yl)anthracen-1-yl]-1,10-phenanthroline?
The InChIKey is AOTNMHIQKKWTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4/c1-5-27-21-32-28(6-2-10-30(32)34-18-16-26-14-12-24-8-4-20-40-36(24)38(26)42-34)22-31(27)29(9-1)33-17-15-25-13-11-23-7-3-19-39-35(23)37(25)41-33/h1-22H.
What are the key properties of 2-[5-(1,10-phenanthrolin-2-yl)anthracen-1-yl]-1,10-phenanthroline?
2-[5-(1,10-phenanthrolin-2-yl)anthracen-1-yl]-1,10-phenanthroline has a molecular weight of 534.62 g/mol, XLogP of 9.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,10-phenanthrolin-2-yl)anthracen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 10792409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).