2-[3-bromo-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline

C48H27BrN6 — CID 118445517

IUPAC2-[3-bromo-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
SMILESBrc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7ccc8cccnc8c7n6)c5)nc4c3n2)c1
InChIInChI=1S/C48H27BrN6/c49-38-26-36(41-20-16-31-11-9-29-7-3-23-51-44(29)46(31)54-41)25-37(27-38)42-21-17-33-13-12-32-15-19-40(53-47(32)48(33)55-42)35-5-1-4-34(24-35)39-18-14-30-10-8-28-6-2-22-50-43(28)45(30)52-39/h1-27H
InChIKeyHOUOWBSIPPOHAR-UHFFFAOYSA-N
MW767.69 g/mol
LogP12.41
Rot. Bonds4

About 2-[3-bromo-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline

2-[3-bromo-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 118445517) has the molecular formula C48H27BrN6 and a molecular weight of 767.69 g/mol. Its IUPAC name is 2-[3-bromo-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-bromo-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
PubChem CID118445517
Molecular FormulaC48H27BrN6
Molecular Weight767.69 g/mol
Exact Mass766.15
IUPAC Name2-[3-bromo-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
SMILESBrc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7ccc8cccnc8c7n6)c5)nc4c3n2)c1
InChIInChI=1S/C48H27BrN6/c49-38-26-36(41-20-16-31-11-9-29-7-3-23-51-44(29)46(31)54-41)25-37(27-38)42-21-17-33-13-12-32-15-19-40(53-47(32)48(33)55-42)35-5-1-4-34(24-35)39-18-14-30-10-8-28-6-2-22-50-43(28)45(30)52-39/h1-27H
InChIKeyHOUOWBSIPPOHAR-UHFFFAOYSA-N
XLogP12.41
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.69
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-bromo-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[3-bromo-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (CID 118445517) is 2-[3-bromo-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[3-bromo-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[3-bromo-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is Brc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7ccc8cccnc8c7n6)c5)nc4c3n2)c1.
What is the InChIKey of 2-[3-bromo-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The InChIKey is HOUOWBSIPPOHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27BrN6/c49-38-26-36(41-20-16-31-11-9-29-7-3-23-51-44(29)46(31)54-41)25-37(27-38)42-21-17-33-13-12-32-15-19-40(53-47(32)48(33)55-42)35-5-1-4-34(24-35)39-18-14-30-10-8-28-6-2-22-50-43(28)45(30)52-39/h1-27H.
What are the key properties of 2-[3-bromo-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
2-[3-bromo-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 767.69 g/mol, XLogP of 12.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 118445517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).