2-anthracen-9-yl-3-methylimidazo[4,5-f][1,10]phenanthroline

C28H18N4 — CID 58995814

IUPAC2-anthracen-9-yl-3-methylimidazo[4,5-f][1,10]phenanthroline
SMILESCn1c(-c2c3ccccc3cc3ccccc23)nc2c3cccnc3c3ncccc3c21
InChIInChI=1S/C28H18N4/c1-32-27-22-13-7-15-30-25(22)24-21(12-6-14-29-24)26(27)31-28(32)23-19-10-4-2-8-17(19)16-18-9-3-5-11-20(18)23/h2-16H,1H3
InChIKeyYSUOSUIJLJGDPY-UHFFFAOYSA-N
MW410.48 g/mol
LogP6.64
Rot. Bonds1

About 2-anthracen-9-yl-3-methylimidazo[4,5-f][1,10]phenanthroline

2-anthracen-9-yl-3-methylimidazo[4,5-f][1,10]phenanthroline (PubChem CID 58995814) has the molecular formula C28H18N4 and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-anthracen-9-yl-3-methylimidazo[4,5-f][1,10]phenanthroline.

Molecular Properties

Compound Name2-anthracen-9-yl-3-methylimidazo[4,5-f][1,10]phenanthroline
PubChem CID58995814
Molecular FormulaC28H18N4
Molecular Weight410.48 g/mol
Exact Mass410.15
IUPAC Name2-anthracen-9-yl-3-methylimidazo[4,5-f][1,10]phenanthroline
SMILESCn1c(-c2c3ccccc3cc3ccccc23)nc2c3cccnc3c3ncccc3c21
InChIInChI=1S/C28H18N4/c1-32-27-22-13-7-15-30-25(22)24-21(12-6-14-29-24)26(27)31-28(32)23-19-10-4-2-8-17(19)16-18-9-3-5-11-20(18)23/h2-16H,1H3
InChIKeyYSUOSUIJLJGDPY-UHFFFAOYSA-N
XLogP6.64
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 56.64
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-anthracen-9-yl-3-methylimidazo[4,5-f][1,10]phenanthroline?
The IUPAC name of 2-anthracen-9-yl-3-methylimidazo[4,5-f][1,10]phenanthroline (CID 58995814) is 2-anthracen-9-yl-3-methylimidazo[4,5-f][1,10]phenanthroline.
What is the SMILES notation for 2-anthracen-9-yl-3-methylimidazo[4,5-f][1,10]phenanthroline?
The canonical SMILES for 2-anthracen-9-yl-3-methylimidazo[4,5-f][1,10]phenanthroline is Cn1c(-c2c3ccccc3cc3ccccc23)nc2c3cccnc3c3ncccc3c21.
What is the InChIKey of 2-anthracen-9-yl-3-methylimidazo[4,5-f][1,10]phenanthroline?
The InChIKey is YSUOSUIJLJGDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N4/c1-32-27-22-13-7-15-30-25(22)24-21(12-6-14-29-24)26(27)31-28(32)23-19-10-4-2-8-17(19)16-18-9-3-5-11-20(18)23/h2-16H,1H3.
What are the key properties of 2-anthracen-9-yl-3-methylimidazo[4,5-f][1,10]phenanthroline?
2-anthracen-9-yl-3-methylimidazo[4,5-f][1,10]phenanthroline has a molecular weight of 410.48 g/mol, XLogP of 6.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anthracen-9-yl-3-methylimidazo[4,5-f][1,10]phenanthroline is sourced from PubChem (CID 58995814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).