3-[4-(3-dibenzofuran-4-yl-5-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline

C45H27N3O — CID 171459799

IUPAC3-[4-(3-dibenzofuran-4-yl-5-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline
SMILESc1ccc2ncc(-c3cc(-c4ccc(-c5cnc6c(ccc7cccnc76)c5)cc4)cc(-c4cccc5c4oc4ccccc45)c3)cc2c1
InChIInChI=1S/C45H27N3O/c1-3-12-41-31(7-1)21-37(26-47-41)34-23-33(24-35(25-34)38-10-5-11-40-39-9-2-4-13-42(39)49-45(38)40)28-14-16-29(17-15-28)36-22-32-19-18-30-8-6-20-46-43(30)44(32)48-27-36/h1-27H
InChIKeyZLDAVBJDFHRKAI-UHFFFAOYSA-N
MW625.73 g/mol
LogP11.90
Rot. Bonds4

About 3-[4-(3-dibenzofuran-4-yl-5-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline

3-[4-(3-dibenzofuran-4-yl-5-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline (PubChem CID 171459799) has the molecular formula C45H27N3O and a molecular weight of 625.73 g/mol. Its IUPAC name is 3-[4-(3-dibenzofuran-4-yl-5-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name3-[4-(3-dibenzofuran-4-yl-5-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline
PubChem CID171459799
Molecular FormulaC45H27N3O
Molecular Weight625.73 g/mol
Exact Mass625.22
IUPAC Name3-[4-(3-dibenzofuran-4-yl-5-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline
SMILESc1ccc2ncc(-c3cc(-c4ccc(-c5cnc6c(ccc7cccnc76)c5)cc4)cc(-c4cccc5c4oc4ccccc45)c3)cc2c1
InChIInChI=1S/C45H27N3O/c1-3-12-41-31(7-1)21-37(26-47-41)34-23-33(24-35(25-34)38-10-5-11-40-39-9-2-4-13-42(39)49-45(38)40)28-14-16-29(17-15-28)36-22-32-19-18-30-8-6-20-46-43(30)44(32)48-27-36/h1-27H
InChIKeyZLDAVBJDFHRKAI-UHFFFAOYSA-N
XLogP11.90
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.73
LogP ≤ 511.90
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

3-[3-(3-cinnolin-3-yl-5-dibenzofuran-3-ylphenyl)phenyl]-1,10-phenanthroline
CID 171459837
3-[4-(3-cinnolin-8-yl-5-dibenzofuran-2-ylphenyl)phenyl]-1,10-phenanthroline
CID 171459864
3-[4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]isoquinoline;3-[4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline;8-[4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline
CID 161283130
3-(4-dibenzofuran-4-ylphenyl)-7-(4-fluorophenyl)quinoline
CID 169293776
2-(3-dibenzofuran-4-yl-5-pyridin-3-ylphenyl)-1,10-phenanthroline
CID 155235089
3-[4-dibenzofuran-4-yl-6-(3-phenanthren-4-ylphenyl)-1,3,5-triazin-2-yl]-1,10-phenanthroline
CID 169278727
3-[5-(3-dibenzothiophen-4-yl-5-quinolin-3-ylphenyl)-2-pyridinyl]-1,10-phenanthroline
CID 171459979
7-(4-dibenzofuran-4-ylphenyl)benzo[k][1,8]phenanthroline
CID 122471900
3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline
CID 118405011
3-[4-(2-dibenzofuran-3-yl-6-isoquinolin-8-yl-4-pyridinyl)phenyl]-1,10-phenanthroline
CID 171459774
5-dibenzofuran-4-yl-22-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2(7),3,5,8,10,12,14,16,18,21(26),22,24,27-tetradecaene;6-dibenzofuran-4-yl-22-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24,27-tetradecaene;9-dibenzofuran-4-yl-22-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8(13),9,11,14,16,18,21(26),22,24,27-tetradecaene;10-dibenzofuran-4-yl-22-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8(13),9,11,14,16,18,21(26),22,24,27-tetradecaene;11-dibenzofuran-4-yl-22-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8(13),9,11,14,16,18,21(26),22,24,27-tetradecaene
CID 159439237
10-[4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzo[g]quinoline
CID 153466285

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-dibenzofuran-4-yl-5-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline?
The IUPAC name of 3-[4-(3-dibenzofuran-4-yl-5-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline (CID 171459799) is 3-[4-(3-dibenzofuran-4-yl-5-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 3-[4-(3-dibenzofuran-4-yl-5-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 3-[4-(3-dibenzofuran-4-yl-5-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline is c1ccc2ncc(-c3cc(-c4ccc(-c5cnc6c(ccc7cccnc76)c5)cc4)cc(-c4cccc5c4oc4ccccc45)c3)cc2c1.
What is the InChIKey of 3-[4-(3-dibenzofuran-4-yl-5-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline?
The InChIKey is ZLDAVBJDFHRKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3O/c1-3-12-41-31(7-1)21-37(26-47-41)34-23-33(24-35(25-34)38-10-5-11-40-39-9-2-4-13-42(39)49-45(38)40)28-14-16-29(17-15-28)36-22-32-19-18-30-8-6-20-46-43(30)44(32)48-27-36/h1-27H.
What are the key properties of 3-[4-(3-dibenzofuran-4-yl-5-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline?
3-[4-(3-dibenzofuran-4-yl-5-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline has a molecular weight of 625.73 g/mol, XLogP of 11.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-dibenzofuran-4-yl-5-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 171459799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).