3-methyl-2-[7'-(3-methylimidazo[4,5-f][1,10]phenanthrolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]imidazo[4,5-f][1,10]phenanthroline

C53H32N8 — CID 58803368

IUPAC3-methyl-2-[7'-(3-methylimidazo[4,5-f][1,10]phenanthrolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]imidazo[4,5-f][1,10]phenanthroline
SMILESCn1c(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4nc5c6cccnc6c6ncccc6c5n4C)ccc2-3)nc2c3cccnc3c3ncccc3c21
InChIInChI=1S/C53H32N8/c1-60-49-37-15-9-25-56-45(37)43-35(13-7-23-54-43)47(49)58-51(60)29-19-21-33-34-22-20-30(52-59-48-36-14-8-24-55-44(36)46-38(16-10-26-57-46)50(48)61(52)2)28-42(34)53(41(33)27-29)39-17-5-3-11-31(39)32-12-4-6-18-40(32)53/h3-28H,1-2H3
InChIKeyXGKXZIQMAPJEHX-UHFFFAOYSA-N
MW780.89 g/mol
LogP11.33
Rot. Bonds2

About 3-methyl-2-[7'-(3-methylimidazo[4,5-f][1,10]phenanthrolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]imidazo[4,5-f][1,10]phenanthroline

3-methyl-2-[7'-(3-methylimidazo[4,5-f][1,10]phenanthrolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]imidazo[4,5-f][1,10]phenanthroline (PubChem CID 58803368) has the molecular formula C53H32N8 and a molecular weight of 780.89 g/mol. Its IUPAC name is 3-methyl-2-[7'-(3-methylimidazo[4,5-f][1,10]phenanthrolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]imidazo[4,5-f][1,10]phenanthroline.

Molecular Properties

Compound Name3-methyl-2-[7'-(3-methylimidazo[4,5-f][1,10]phenanthrolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]imidazo[4,5-f][1,10]phenanthroline
PubChem CID58803368
Molecular FormulaC53H32N8
Molecular Weight780.89 g/mol
Exact Mass780.27
IUPAC Name3-methyl-2-[7'-(3-methylimidazo[4,5-f][1,10]phenanthrolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]imidazo[4,5-f][1,10]phenanthroline
SMILESCn1c(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4nc5c6cccnc6c6ncccc6c5n4C)ccc2-3)nc2c3cccnc3c3ncccc3c21
InChIInChI=1S/C53H32N8/c1-60-49-37-15-9-25-56-45(37)43-35(13-7-23-54-43)47(49)58-51(60)29-19-21-33-34-22-20-30(52-59-48-36-14-8-24-55-44(36)46-38(16-10-26-57-46)50(48)61(52)2)28-42(34)53(41(33)27-29)39-17-5-3-11-31(39)32-12-4-6-18-40(32)53/h3-28H,1-2H3
InChIKeyXGKXZIQMAPJEHX-UHFFFAOYSA-N
XLogP11.33
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.89
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-methyl-2-[7'-(3-methylimidazo[4,5-f][1,10]phenanthrolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]imidazo[4,5-f][1,10]phenanthroline?
The IUPAC name of 3-methyl-2-[7'-(3-methylimidazo[4,5-f][1,10]phenanthrolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]imidazo[4,5-f][1,10]phenanthroline (CID 58803368) is 3-methyl-2-[7'-(3-methylimidazo[4,5-f][1,10]phenanthrolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]imidazo[4,5-f][1,10]phenanthroline.
What is the SMILES notation for 3-methyl-2-[7'-(3-methylimidazo[4,5-f][1,10]phenanthrolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]imidazo[4,5-f][1,10]phenanthroline?
The canonical SMILES for 3-methyl-2-[7'-(3-methylimidazo[4,5-f][1,10]phenanthrolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]imidazo[4,5-f][1,10]phenanthroline is Cn1c(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4nc5c6cccnc6c6ncccc6c5n4C)ccc2-3)nc2c3cccnc3c3ncccc3c21.
What is the InChIKey of 3-methyl-2-[7'-(3-methylimidazo[4,5-f][1,10]phenanthrolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]imidazo[4,5-f][1,10]phenanthroline?
The InChIKey is XGKXZIQMAPJEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N8/c1-60-49-37-15-9-25-56-45(37)43-35(13-7-23-54-43)47(49)58-51(60)29-19-21-33-34-22-20-30(52-59-48-36-14-8-24-55-44(36)46-38(16-10-26-57-46)50(48)61(52)2)28-42(34)53(41(33)27-29)39-17-5-3-11-31(39)32-12-4-6-18-40(32)53/h3-28H,1-2H3.
What are the key properties of 3-methyl-2-[7'-(3-methylimidazo[4,5-f][1,10]phenanthrolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]imidazo[4,5-f][1,10]phenanthroline?
3-methyl-2-[7'-(3-methylimidazo[4,5-f][1,10]phenanthrolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]imidazo[4,5-f][1,10]phenanthroline has a molecular weight of 780.89 g/mol, XLogP of 11.33, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[7'-(3-methylimidazo[4,5-f][1,10]phenanthrolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]imidazo[4,5-f][1,10]phenanthroline is sourced from PubChem (CID 58803368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).