5-[3-bromo-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline

C30H17BrN4 — CID 126744357

IUPAC5-[3-bromo-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
SMILESBrc1cc(-c2cc3cccnc3c3ncccc23)cc(-c2cc3cccnc3c3ncccc23)c1
InChIInChI=1S/C30H17BrN4/c31-22-14-20(25-16-18-5-1-9-32-27(18)29-23(25)7-3-11-34-29)13-21(15-22)26-17-19-6-2-10-33-28(19)30-24(26)8-4-12-35-30/h1-17H
InChIKeyIKPWFEXAKUQSAG-UHFFFAOYSA-N
MW513.40 g/mol
LogP7.98
Rot. Bonds2

About 5-[3-bromo-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline

5-[3-bromo-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline (PubChem CID 126744357) has the molecular formula C30H17BrN4 and a molecular weight of 513.40 g/mol. Its IUPAC name is 5-[3-bromo-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[3-bromo-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
PubChem CID126744357
Molecular FormulaC30H17BrN4
Molecular Weight513.40 g/mol
Exact Mass512.06
IUPAC Name5-[3-bromo-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
SMILESBrc1cc(-c2cc3cccnc3c3ncccc23)cc(-c2cc3cccnc3c3ncccc23)c1
InChIInChI=1S/C30H17BrN4/c31-22-14-20(25-16-18-5-1-9-32-27(18)29-23(25)7-3-11-34-29)13-21(15-22)26-17-19-6-2-10-33-28(19)30-24(26)8-4-12-35-30/h1-17H
InChIKeyIKPWFEXAKUQSAG-UHFFFAOYSA-N
XLogP7.98
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.40
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,7-Diphenyl-1,10-phenanthroline
CID 72812
5-Methyl-1,10-phenanthroline
CID 72791
5,6-Dimethyl-1,10-phenanthroline
CID 76357
1,10-Phenanthroline, 5-bromo-
CID 148335
Dibenzo(f,h)quinoxaline
CID 252644
5-Phenyl-1,10-phenanthroline
CID 80258
Eilatine
CID 149352
2-Bromo-1,10-phenanthroline
CID 12830247
3,8-Dibromo-1,10-phenanthroline
CID 10991348
Tris(1,10-phenanthroline)iron(2+)
CID 84602
Bis(1,10-phenanthroline)copper(2+)
CID 146186
Benzo(g)quinoline, 4,4'-(1,3-propanediyldi-4,1-piperazinediyl)bis-
CID 157284

Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 5-[3-bromo-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline (CID 126744357) is 5-[3-bromo-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 5-[3-bromo-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 5-[3-bromo-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline is Brc1cc(-c2cc3cccnc3c3ncccc23)cc(-c2cc3cccnc3c3ncccc23)c1.
What is the InChIKey of 5-[3-bromo-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline?
The InChIKey is IKPWFEXAKUQSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17BrN4/c31-22-14-20(25-16-18-5-1-9-32-27(18)29-23(25)7-3-11-34-29)13-21(15-22)26-17-19-6-2-10-33-28(19)30-24(26)8-4-12-35-30/h1-17H.
What are the key properties of 5-[3-bromo-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline?
5-[3-bromo-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline has a molecular weight of 513.40 g/mol, XLogP of 7.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 126744357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).