4,7-bis(4-isoquinolin-3-ylphenyl)-2-phenyl-1,10-phenanthroline

C48H30N4 — CID 144839385

IUPAC4,7-bis(4-isoquinolin-3-ylphenyl)-2-phenyl-1,10-phenanthroline
SMILESc1ccc(-c2cc(-c3ccc(-c4cc5ccccc5cn4)cc3)c3ccc4c(-c5ccc(-c6cc7ccccc7cn6)cc5)ccnc4c3n2)cc1
InChIInChI=1S/C48H30N4/c1-2-8-33(9-3-1)46-28-43(32-16-20-35(21-17-32)45-27-37-11-5-7-13-39(37)30-51-45)42-23-22-41-40(24-25-49-47(41)48(42)52-46)31-14-18-34(19-15-31)44-26-36-10-4-6-12-38(36)29-50-44/h1-30H
InChIKeyKLZSTEIMSCBJQT-UHFFFAOYSA-N
MW662.80 g/mol
LogP12.21
Rot. Bonds5

About 4,7-bis(4-isoquinolin-3-ylphenyl)-2-phenyl-1,10-phenanthroline

4,7-bis(4-isoquinolin-3-ylphenyl)-2-phenyl-1,10-phenanthroline (PubChem CID 144839385) has the molecular formula C48H30N4 and a molecular weight of 662.80 g/mol. Its IUPAC name is 4,7-bis(4-isoquinolin-3-ylphenyl)-2-phenyl-1,10-phenanthroline.

Molecular Properties

Compound Name4,7-bis(4-isoquinolin-3-ylphenyl)-2-phenyl-1,10-phenanthroline
PubChem CID144839385
Molecular FormulaC48H30N4
Molecular Weight662.80 g/mol
Exact Mass662.25
IUPAC Name4,7-bis(4-isoquinolin-3-ylphenyl)-2-phenyl-1,10-phenanthroline
SMILESc1ccc(-c2cc(-c3ccc(-c4cc5ccccc5cn4)cc3)c3ccc4c(-c5ccc(-c6cc7ccccc7cn6)cc5)ccnc4c3n2)cc1
InChIInChI=1S/C48H30N4/c1-2-8-33(9-3-1)46-28-43(32-16-20-35(21-17-32)45-27-37-11-5-7-13-39(37)30-51-45)42-23-22-41-40(24-25-49-47(41)48(42)52-46)31-14-18-34(19-15-31)44-26-36-10-4-6-12-38(36)29-50-44/h1-30H
InChIKeyKLZSTEIMSCBJQT-UHFFFAOYSA-N
XLogP12.21
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.80
LogP ≤ 512.21
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-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-2,7-diphenyl-1,10-phenanthroline
CID 155336393
4-[4-[3,5-bis(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,10-phenanthroline;4-[4-[3,5-bis(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-2-phenyl-1,10-phenanthroline
CID 160846068
2-phenyl-4-[4-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline
CID 155006745
2-(6-methylnaphthalen-2-yl)-4,7-diphenyl-1,10-phenanthroline
CID 58813339
2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
4,7-diphenyl-2-quinolin-2-yl-1,10-phenanthroline
CID 70909452
4,7-dinaphthalen-2-yl-2,9-diphenyl-1,10-phenanthroline
CID 70909440
4-[4-(3,5-dipyridin-3-ylphenyl)naphthalen-1-yl]-2,7-diphenyl-1,10-phenanthroline
CID 155336974
4-isoquinolin-3-yl-7-(4-methylnaphthalen-2-yl)-2,9-diphenyl-1,10-phenanthroline
CID 144839303
2-(4-dibenzofuran-4-ylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 90049933
4-phenyl-2-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline
CID 165168213
2,9-bis(4-phenylphenyl)-4,7-bis(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline
CID 68745888

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(4-isoquinolin-3-ylphenyl)-2-phenyl-1,10-phenanthroline?
The IUPAC name of 4,7-bis(4-isoquinolin-3-ylphenyl)-2-phenyl-1,10-phenanthroline (CID 144839385) is 4,7-bis(4-isoquinolin-3-ylphenyl)-2-phenyl-1,10-phenanthroline.
What is the SMILES notation for 4,7-bis(4-isoquinolin-3-ylphenyl)-2-phenyl-1,10-phenanthroline?
The canonical SMILES for 4,7-bis(4-isoquinolin-3-ylphenyl)-2-phenyl-1,10-phenanthroline is c1ccc(-c2cc(-c3ccc(-c4cc5ccccc5cn4)cc3)c3ccc4c(-c5ccc(-c6cc7ccccc7cn6)cc5)ccnc4c3n2)cc1.
What is the InChIKey of 4,7-bis(4-isoquinolin-3-ylphenyl)-2-phenyl-1,10-phenanthroline?
The InChIKey is KLZSTEIMSCBJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4/c1-2-8-33(9-3-1)46-28-43(32-16-20-35(21-17-32)45-27-37-11-5-7-13-39(37)30-51-45)42-23-22-41-40(24-25-49-47(41)48(42)52-46)31-14-18-34(19-15-31)44-26-36-10-4-6-12-38(36)29-50-44/h1-30H.
What are the key properties of 4,7-bis(4-isoquinolin-3-ylphenyl)-2-phenyl-1,10-phenanthroline?
4,7-bis(4-isoquinolin-3-ylphenyl)-2-phenyl-1,10-phenanthroline has a molecular weight of 662.80 g/mol, XLogP of 12.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(4-isoquinolin-3-ylphenyl)-2-phenyl-1,10-phenanthroline is sourced from PubChem (CID 144839385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).