3-[3-(1,10-phenanthrolin-3-yl)anthracen-2-yl]-1,10-phenanthroline

C38H22N4 — CID 170897527

IUPAC3-[3-(1,10-phenanthrolin-3-yl)anthracen-2-yl]-1,10-phenanthroline
SMILESc1ccc2cc3cc(-c4cnc5c(ccc6cccnc65)c4)c(-c4cnc5c(ccc6cccnc65)c4)cc3cc2c1
InChIInChI=1S/C38H22N4/c1-2-6-26-16-30-20-34(32-18-28-12-10-24-8-4-14-40-36(24)38(28)42-22-32)33(19-29(30)15-25(26)5-1)31-17-27-11-9-23-7-3-13-39-35(23)37(27)41-21-31/h1-22H
InChIKeyFOAOHIDQGXDWKZ-UHFFFAOYSA-N
MW534.62 g/mol
LogP9.52
Rot. Bonds2

About 3-[3-(1,10-phenanthrolin-3-yl)anthracen-2-yl]-1,10-phenanthroline

3-[3-(1,10-phenanthrolin-3-yl)anthracen-2-yl]-1,10-phenanthroline (PubChem CID 170897527) has the molecular formula C38H22N4 and a molecular weight of 534.62 g/mol. Its IUPAC name is 3-[3-(1,10-phenanthrolin-3-yl)anthracen-2-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name3-[3-(1,10-phenanthrolin-3-yl)anthracen-2-yl]-1,10-phenanthroline
PubChem CID170897527
Molecular FormulaC38H22N4
Molecular Weight534.62 g/mol
Exact Mass534.18
IUPAC Name3-[3-(1,10-phenanthrolin-3-yl)anthracen-2-yl]-1,10-phenanthroline
SMILESc1ccc2cc3cc(-c4cnc5c(ccc6cccnc65)c4)c(-c4cnc5c(ccc6cccnc65)c4)cc3cc2c1
InChIInChI=1S/C38H22N4/c1-2-6-26-16-30-20-34(32-18-28-12-10-24-8-4-14-40-36(24)38(28)42-22-32)33(19-29(30)15-25(26)5-1)31-17-27-11-9-23-7-3-13-39-35(23)37(27)41-21-31/h1-22H
InChIKeyFOAOHIDQGXDWKZ-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'}

Analyze 3-[3-(1,10-phenanthrolin-3-yl)anthracen-2-yl]-1,10-phenanthroline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline
CID 118405011
3-(4-anthracen-9-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 145221321
3-[6-(1,10-phenanthrolin-3-yl)-2-phenylpyrimidin-4-yl]-1,10-phenanthroline
CID 146474053
3-(5-methyl-1H-pyrazol-4-yl)-1,10-phenanthroline
CID 155445897
3-bromo-1,10-phenanthroline;ruthenium
CID 59061228
3-(4-propoxyphenyl)-1,10-phenanthroline
CID 174763082
1,10-phenanthroline;samarium
CID 174616745
bis(1,10-phenanthroline);dihydrobromide
CID 70430219
CID 58385596
CID 58385596
europium;1,10-phenanthroline
CID 20606755
bis(1,10-phenanthroline);ruthenium
CID 15001085
osmium;tris(1,10-phenanthroline)
CID 14251798

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,10-phenanthrolin-3-yl)anthracen-2-yl]-1,10-phenanthroline?
The IUPAC name of 3-[3-(1,10-phenanthrolin-3-yl)anthracen-2-yl]-1,10-phenanthroline (CID 170897527) is 3-[3-(1,10-phenanthrolin-3-yl)anthracen-2-yl]-1,10-phenanthroline.
What is the SMILES notation for 3-[3-(1,10-phenanthrolin-3-yl)anthracen-2-yl]-1,10-phenanthroline?
The canonical SMILES for 3-[3-(1,10-phenanthrolin-3-yl)anthracen-2-yl]-1,10-phenanthroline is c1ccc2cc3cc(-c4cnc5c(ccc6cccnc65)c4)c(-c4cnc5c(ccc6cccnc65)c4)cc3cc2c1.
What is the InChIKey of 3-[3-(1,10-phenanthrolin-3-yl)anthracen-2-yl]-1,10-phenanthroline?
The InChIKey is FOAOHIDQGXDWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4/c1-2-6-26-16-30-20-34(32-18-28-12-10-24-8-4-14-40-36(24)38(28)42-22-32)33(19-29(30)15-25(26)5-1)31-17-27-11-9-23-7-3-13-39-35(23)37(27)41-21-31/h1-22H.
What are the key properties of 3-[3-(1,10-phenanthrolin-3-yl)anthracen-2-yl]-1,10-phenanthroline?
3-[3-(1,10-phenanthrolin-3-yl)anthracen-2-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 3-[3-(1,10-phenanthrolin-3-yl)anthracen-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 170897527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).