3,8-di(imidazol-1-yl)-1,10-phenanthroline

C18H12N6 — CID 101467299

IUPAC3,8-di(imidazol-1-yl)-1,10-phenanthroline
SMILESc1cn(-c2cnc3c(ccc4cc(-n5ccnc5)cnc43)c2)cn1
InChIInChI=1S/C18H12N6/c1-2-14-8-16(24-6-4-20-12-24)10-22-18(14)17-13(1)7-15(9-21-17)23-5-3-19-11-23/h1-12H
InChIKeyYNRBOJQEYFECNY-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.15
Rot. Bonds2

About 3,8-di(imidazol-1-yl)-1,10-phenanthroline

3,8-di(imidazol-1-yl)-1,10-phenanthroline (PubChem CID 101467299) has the molecular formula C18H12N6 and a molecular weight of 312.34 g/mol. Its IUPAC name is 3,8-di(imidazol-1-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name3,8-di(imidazol-1-yl)-1,10-phenanthroline
PubChem CID101467299
Molecular FormulaC18H12N6
Molecular Weight312.34 g/mol
Exact Mass312.11
IUPAC Name3,8-di(imidazol-1-yl)-1,10-phenanthroline
SMILESc1cn(-c2cnc3c(ccc4cc(-n5ccnc5)cnc43)c2)cn1
InChIInChI=1S/C18H12N6/c1-2-14-8-16(24-6-4-20-12-24)10-22-18(14)17-13(1)7-15(9-21-17)23-5-3-19-11-23/h1-12H
InChIKeyYNRBOJQEYFECNY-UHFFFAOYSA-N
XLogP3.15
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,10-Phenanthroline
CID 1318
2-Amino-3-methylimidazo(4,5-f)quinoline
CID 53462
2-Amino-3,4-dimethylimidazo(4,5-f)quinoline
CID 62274
CR-4056
CID 24898732
Florquinitau
CID 118577045
SB-525334
CID 9967941
N-Hydroxy-3-methyl-3H-imidazo(4,5-f)quinolin-2-amine
CID 105079
3-Imidazol-1-yl-quinoline
CID 12354256
2,3-Diphenylpyrido[2,3-b]pyrazine
CID 817566
2-Amino-1,7,9-trimethylimidazo(4,5-g)quinoxaline
CID 154686
Benzyl-(2-imidazol-1-yl-quinazolin-4-yl)-amine
CID 10266864
1-Ethyl-3-imidazol-1-ylmethyl-1H-indole
CID 10331244

Frequently Asked Questions

What is the IUPAC name of 3,8-di(imidazol-1-yl)-1,10-phenanthroline?
The IUPAC name of 3,8-di(imidazol-1-yl)-1,10-phenanthroline (CID 101467299) is 3,8-di(imidazol-1-yl)-1,10-phenanthroline.
What is the SMILES notation for 3,8-di(imidazol-1-yl)-1,10-phenanthroline?
The canonical SMILES for 3,8-di(imidazol-1-yl)-1,10-phenanthroline is c1cn(-c2cnc3c(ccc4cc(-n5ccnc5)cnc43)c2)cn1.
What is the InChIKey of 3,8-di(imidazol-1-yl)-1,10-phenanthroline?
The InChIKey is YNRBOJQEYFECNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6/c1-2-14-8-16(24-6-4-20-12-24)10-22-18(14)17-13(1)7-15(9-21-17)23-5-3-19-11-23/h1-12H.
What are the key properties of 3,8-di(imidazol-1-yl)-1,10-phenanthroline?
3,8-di(imidazol-1-yl)-1,10-phenanthroline has a molecular weight of 312.34 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-di(imidazol-1-yl)-1,10-phenanthroline is sourced from PubChem (CID 101467299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).