bis(2-(4-tert-butylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);trihydrate

C46H46N8O3 — CID 139076873

IUPACbis(2-(4-tert-butylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);trihydrate
SMILESCC(C)(C)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.CC(C)(C)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.O.O.O
InChIInChI=1S/2C23H20N4.3H2O/c2*1-23(2,3)15-10-8-14(9-11-15)22-26-20-16-6-4-12-24-18(16)19-17(21(20)27-22)7-5-13-25-19;;;/h2*4-13H,1-3H3,(H,26,27);3*1H2
InChIKeyPDENYCZOOLOIPJ-UHFFFAOYSA-N
MW758.93 g/mol
LogP8.77
Rot. Bonds2

About bis(2-(4-tert-butylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);trihydrate

bis(2-(4-tert-butylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);trihydrate (PubChem CID 139076873) has the molecular formula C46H46N8O3 and a molecular weight of 758.93 g/mol. Its IUPAC name is bis(2-(4-tert-butylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);trihydrate.

Molecular Properties

Compound Namebis(2-(4-tert-butylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);trihydrate
PubChem CID139076873
Molecular FormulaC46H46N8O3
Molecular Weight758.93 g/mol
Exact Mass758.37
IUPAC Namebis(2-(4-tert-butylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);trihydrate
SMILESCC(C)(C)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.CC(C)(C)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.O.O.O
InChIInChI=1S/2C23H20N4.3H2O/c2*1-23(2,3)15-10-8-14(9-11-15)22-26-20-16-6-4-12-24-18(16)19-17(21(20)27-22)7-5-13-25-19;;;/h2*4-13H,1-3H3,(H,26,27);3*1H2
InChIKeyPDENYCZOOLOIPJ-UHFFFAOYSA-N
XLogP8.77
TPSA203.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.93
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 bis(2-(4-tert-butylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);trihydrate?
The IUPAC name of bis(2-(4-tert-butylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);trihydrate (CID 139076873) is bis(2-(4-tert-butylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);trihydrate.
What is the SMILES notation for bis(2-(4-tert-butylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);trihydrate?
The canonical SMILES for bis(2-(4-tert-butylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);trihydrate is CC(C)(C)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.CC(C)(C)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.O.O.O.
What is the InChIKey of bis(2-(4-tert-butylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);trihydrate?
The InChIKey is PDENYCZOOLOIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H20N4.3H2O/c2*1-23(2,3)15-10-8-14(9-11-15)22-26-20-16-6-4-12-24-18(16)19-17(21(20)27-22)7-5-13-25-19;;;/h2*4-13H,1-3H3,(H,26,27);3*1H2.
What are the key properties of bis(2-(4-tert-butylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);trihydrate?
bis(2-(4-tert-butylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);trihydrate has a molecular weight of 758.93 g/mol, XLogP of 8.77, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-tert-butylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);trihydrate is sourced from PubChem (CID 139076873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).