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

C48H26Cl2N6 — CID 118422720

IUPAC2,9-bis[3-chloro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
SMILESClc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cc(Cl)cc(-c6ccc7ccc8cccnc8c7n6)c5)nc4c3n2)c1
InChIInChI=1S/C48H26Cl2N6/c49-37-23-33(39-15-11-29-7-5-27-3-1-19-51-43(27)45(29)53-39)21-35(25-37)41-17-13-31-9-10-32-14-18-42(56-48(32)47(31)55-41)36-22-34(24-38(50)26-36)40-16-12-30-8-6-28-4-2-20-52-44(28)46(30)54-40/h1-26H
InChIKeyHZPGQPJIHYNVJE-UHFFFAOYSA-N
MW757.68 g/mol
LogP12.95
Rot. Bonds4

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

2,9-bis[3-chloro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 118422720) has the molecular formula C48H26Cl2N6 and a molecular weight of 757.68 g/mol. Its IUPAC name is 2,9-bis[3-chloro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis[3-chloro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
PubChem CID118422720
Molecular FormulaC48H26Cl2N6
Molecular Weight757.68 g/mol
Exact Mass756.16
IUPAC Name2,9-bis[3-chloro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
SMILESClc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cc(Cl)cc(-c6ccc7ccc8cccnc8c7n6)c5)nc4c3n2)c1
InChIInChI=1S/C48H26Cl2N6/c49-37-23-33(39-15-11-29-7-5-27-3-1-19-51-43(27)45(29)53-39)21-35(25-37)41-17-13-31-9-10-32-14-18-42(56-48(32)47(31)55-41)36-22-34(24-38(50)26-36)40-16-12-30-8-6-28-4-2-20-52-44(28)46(30)54-40/h1-26H
InChIKeyHZPGQPJIHYNVJE-UHFFFAOYSA-N
XLogP12.95
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.68
LogP ≤ 512.95
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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Frequently Asked Questions

What is the IUPAC name of 2,9-bis[3-chloro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2,9-bis[3-chloro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (CID 118422720) is 2,9-bis[3-chloro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis[3-chloro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2,9-bis[3-chloro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is Clc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cc(Cl)cc(-c6ccc7ccc8cccnc8c7n6)c5)nc4c3n2)c1.
What is the InChIKey of 2,9-bis[3-chloro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The InChIKey is HZPGQPJIHYNVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26Cl2N6/c49-37-23-33(39-15-11-29-7-5-27-3-1-19-51-43(27)45(29)53-39)21-35(25-37)41-17-13-31-9-10-32-14-18-42(56-48(32)47(31)55-41)36-22-34(24-38(50)26-36)40-16-12-30-8-6-28-4-2-20-52-44(28)46(30)54-40/h1-26H.
What are the key properties of 2,9-bis[3-chloro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
2,9-bis[3-chloro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 757.68 g/mol, XLogP of 12.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis[3-chloro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 118422720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).