6-bromo-2-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline

C30H17BrN4 — CID 118445490

IUPAC6-bromo-2-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
SMILESBrc1cc2ccc(-c3cccc(-c4ccc5ccc6cccnc6c5n4)c3)nc2c2ncccc12
InChIInChI=1S/C30H17BrN4/c31-24-17-22-11-13-26(35-29(22)30-23(24)7-3-15-33-30)21-5-1-4-20(16-21)25-12-10-19-9-8-18-6-2-14-32-27(18)28(19)34-25/h1-17H
InChIKeyNHOCQJPLLXIVIA-UHFFFAOYSA-N
MW513.40 g/mol
LogP7.98
Rot. Bonds2

About 6-bromo-2-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline

6-bromo-2-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 118445490) has the molecular formula C30H17BrN4 and a molecular weight of 513.40 g/mol. Its IUPAC name is 6-bromo-2-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name6-bromo-2-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
PubChem CID118445490
Molecular FormulaC30H17BrN4
Molecular Weight513.40 g/mol
Exact Mass512.06
IUPAC Name6-bromo-2-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
SMILESBrc1cc2ccc(-c3cccc(-c4ccc5ccc6cccnc6c5n4)c3)nc2c2ncccc12
InChIInChI=1S/C30H17BrN4/c31-24-17-22-11-13-26(35-29(22)30-23(24)7-3-15-33-30)21-5-1-4-20(16-21)25-12-10-19-9-8-18-6-2-14-32-27(18)28(19)34-25/h1-17H
InChIKeyNHOCQJPLLXIVIA-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
1,10-Phenanthroline, 5-bromo-
CID 148335
2-Bromo-1,10-phenanthroline
CID 12830247
Tris(1,10-phenanthroline)iron(2+)
CID 84602
3,5,6,8-Tetrabromo-1,10-phenanthroline
CID 11443337
Bis(1,10-phenanthroline)copper(2+)
CID 146186
Tris(1,10-phenanthroline); dichlororuthenium
CID 6096197
Bis(cyano-C)bis(1,10-phenanthroline-N1,N10)iron
CID 167165
2-(2-Quinoxalin-2-ylethyl)-1,10-phenanthroline
CID 70114529
2-(2-Quinolin-2-ylethyl)-1,10-phenanthroline
CID 70116349
Bis(1,10-phenanthroline)copper(1+) ion
CID 65256
Tris-(1,10-phenanthroline)ruthenium
CID 146725

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 6-bromo-2-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (CID 118445490) is 6-bromo-2-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 6-bromo-2-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 6-bromo-2-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is Brc1cc2ccc(-c3cccc(-c4ccc5ccc6cccnc6c5n4)c3)nc2c2ncccc12.
What is the InChIKey of 6-bromo-2-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The InChIKey is NHOCQJPLLXIVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17BrN4/c31-24-17-22-11-13-26(35-29(22)30-23(24)7-3-15-33-30)21-5-1-4-20(16-21)25-12-10-19-9-8-18-6-2-14-32-27(18)28(19)34-25/h1-17H.
What are the key properties of 6-bromo-2-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
6-bromo-2-[3-(1,10-phenanthrolin-2-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 6-bromo-2-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 118445490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).