2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline

C55H34F2N4 — CID 59736437

IUPAC2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline
SMILESCc1cc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(F)nc4c3n2)ccc1-c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(F)nc3c2n1
InChIInChI=1S/C55H34F2N4/c1-33-28-38(48-29-44(34-14-6-2-7-15-34)40-24-26-42-46(36-18-10-4-11-19-36)31-50(56)60-54(42)52(40)58-48)22-23-39(33)49-30-45(35-16-8-3-9-17-35)41-25-27-43-47(37-20-12-5-13-21-37)32-51(57)61-55(43)53(41)59-49/h2-32H,1H3
InChIKeyNEGCIDNMFLMBRT-UHFFFAOYSA-N
MW788.90 g/mol
LogP14.47
Rot. Bonds6

About 2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline

2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline (PubChem CID 59736437) has the molecular formula C55H34F2N4 and a molecular weight of 788.90 g/mol. Its IUPAC name is 2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline
PubChem CID59736437
Molecular FormulaC55H34F2N4
Molecular Weight788.90 g/mol
Exact Mass788.28
IUPAC Name2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline
SMILESCc1cc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(F)nc4c3n2)ccc1-c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(F)nc3c2n1
InChIInChI=1S/C55H34F2N4/c1-33-28-38(48-29-44(34-14-6-2-7-15-34)40-24-26-42-46(36-18-10-4-11-19-36)31-50(56)60-54(42)52(40)58-48)22-23-39(33)49-30-45(35-16-8-3-9-17-35)41-25-27-43-47(37-20-12-5-13-21-37)32-51(57)61-55(43)53(41)59-49/h2-32H,1H3
InChIKeyNEGCIDNMFLMBRT-UHFFFAOYSA-N
XLogP14.47
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.90
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline?
The IUPAC name of 2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline (CID 59736437) is 2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline?
The canonical SMILES for 2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline is Cc1cc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(F)nc4c3n2)ccc1-c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(F)nc3c2n1.
What is the InChIKey of 2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline?
The InChIKey is NEGCIDNMFLMBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34F2N4/c1-33-28-38(48-29-44(34-14-6-2-7-15-34)40-24-26-42-46(36-18-10-4-11-19-36)31-50(56)60-54(42)52(40)58-48)22-23-39(33)49-30-45(35-16-8-3-9-17-35)41-25-27-43-47(37-20-12-5-13-21-37)32-51(57)61-55(43)53(41)59-49/h2-32H,1H3.
What are the key properties of 2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline?
2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline has a molecular weight of 788.90 g/mol, XLogP of 14.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-9-[4-(9-fluoro-4,7-diphenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4,7-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 59736437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).