4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]benzonitrile

C31H17N3O — CID 146990897

IUPAC4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]benzonitrile
SMILESN#Cc1ccc(-c2cccc3oc4ccc(-c5ccc6ccc7cccnc7c6n5)cc4c23)cc1
InChIInChI=1S/C31H17N3O/c32-18-19-6-8-20(9-7-19)24-4-1-5-28-29(24)25-17-23(13-15-27(25)35-28)26-14-12-22-11-10-21-3-2-16-33-30(21)31(22)34-26/h1-17H
InChIKeyAQEFWOTWWSHODU-UHFFFAOYSA-N
MW447.50 g/mol
LogP7.89
Rot. Bonds2

About 4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]benzonitrile

4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]benzonitrile (PubChem CID 146990897) has the molecular formula C31H17N3O and a molecular weight of 447.50 g/mol. Its IUPAC name is 4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]benzonitrile
PubChem CID146990897
Molecular FormulaC31H17N3O
Molecular Weight447.50 g/mol
Exact Mass447.14
IUPAC Name4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]benzonitrile
SMILESN#Cc1ccc(-c2cccc3oc4ccc(-c5ccc6ccc7cccnc7c6n5)cc4c23)cc1
InChIInChI=1S/C31H17N3O/c32-18-19-6-8-20(9-7-19)24-4-1-5-28-29(24)25-17-23(13-15-27(25)35-28)26-14-12-22-11-10-21-3-2-16-33-30(21)31(22)34-26/h1-17H
InChIKeyAQEFWOTWWSHODU-UHFFFAOYSA-N
XLogP7.89
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 57.89
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

2-[9-[4-(2-isocyanophenyl)phenyl]dibenzofuran-2-yl]-1,10-phenanthroline
CID 153277486
2-[9-[4-(1-methylbenzimidazol-2-yl)phenyl]dibenzofuran-2-yl]-1,10-phenanthroline
CID 142462530
4-[7-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile
CID 146654069
10-(8-benzo[h]quinolin-10-yldibenzofuran-2-yl)benzo[h]quinoline
CID 146301042
4-[3-[3-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile
CID 146654295
2-[6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]quinolin-3-yl]-9-quinolin-7-yldibenzofuran-2-yl]-9-phenyl-1,10-phenanthroline
CID 149309366
4-[4-[4,6-bis[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 137489964
4-[3-benzo[h]quinolin-10-yl-10-(4-cyanophenyl)anthracen-9-yl]benzonitrile
CID 58323720
10-(8-naphthalen-1-yldibenzofuran-1-yl)benzo[h]quinoline
CID 146301174
2-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,10-phenanthroline
CID 118503436
2-(4-dibenzofuran-1-ylphenyl)-9-phenyl-1,10-phenanthroline
CID 90049774
2-[4-[6-[3,5-bis(3-dibenzofuran-2-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 123640065

Frequently Asked Questions

What is the IUPAC name of 4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]benzonitrile?
The IUPAC name of 4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]benzonitrile (CID 146990897) is 4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]benzonitrile.
What is the SMILES notation for 4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]benzonitrile?
The canonical SMILES for 4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]benzonitrile is N#Cc1ccc(-c2cccc3oc4ccc(-c5ccc6ccc7cccnc7c6n5)cc4c23)cc1.
What is the InChIKey of 4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]benzonitrile?
The InChIKey is AQEFWOTWWSHODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17N3O/c32-18-19-6-8-20(9-7-19)24-4-1-5-28-29(24)25-17-23(13-15-27(25)35-28)26-14-12-22-11-10-21-3-2-16-33-30(21)31(22)34-26/h1-17H.
What are the key properties of 4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]benzonitrile?
4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]benzonitrile has a molecular weight of 447.50 g/mol, XLogP of 7.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]benzonitrile is sourced from PubChem (CID 146990897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).