3-[5-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzofuro[2,3-f]quinoline

C37H21N3O — CID 138739098

IUPAC3-[5-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzofuro[2,3-f]quinoline
SMILESc1cnc2c(c1)ccc1ccc(-c3cccc4c(-c5ccc6c(ccc7c8ccccc8oc67)n5)cccc34)nc12
InChIInChI=1S/C37H21N3O/c1-2-12-34-28(7-1)29-16-19-33-30(37(29)41-34)17-20-31(39-33)26-10-3-9-25-24(26)8-4-11-27(25)32-18-15-23-14-13-22-6-5-21-38-35(22)36(23)40-32/h1-21H
InChIKeyMHISEEFCWVYTCG-UHFFFAOYSA-N
MW523.60 g/mol
LogP9.72
Rot. Bonds2

About 3-[5-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzofuro[2,3-f]quinoline

3-[5-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzofuro[2,3-f]quinoline (PubChem CID 138739098) has the molecular formula C37H21N3O and a molecular weight of 523.60 g/mol. Its IUPAC name is 3-[5-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzofuro[2,3-f]quinoline.

Molecular Properties

Compound Name3-[5-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzofuro[2,3-f]quinoline
PubChem CID138739098
Molecular FormulaC37H21N3O
Molecular Weight523.60 g/mol
Exact Mass523.17
IUPAC Name3-[5-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzofuro[2,3-f]quinoline
SMILESc1cnc2c(c1)ccc1ccc(-c3cccc4c(-c5ccc6c(ccc7c8ccccc8oc67)n5)cccc34)nc12
InChIInChI=1S/C37H21N3O/c1-2-12-34-28(7-1)29-16-19-33-30(37(29)41-34)17-20-31(39-33)26-10-3-9-25-24(26)8-4-11-27(25)32-18-15-23-14-13-22-6-5-21-38-35(22)36(23)40-32/h1-21H
InChIKeyMHISEEFCWVYTCG-UHFFFAOYSA-N
XLogP9.72
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 59.72
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

11-(1,10-phenanthrolin-2-yl)-[1]benzofuro[3,2-b]quinoline
CID 138661744
3-[3-[5-(11,11-diphenylindeno[2,1-f]quinolin-3-yl)-8-(1,10-phenanthrolin-2-yl)anthracen-2-yl]-4-(1,10-phenanthrolin-2-yl)anthracen-1-yl]-[1]benzofuro[2,3-f]quinoline
CID 167205587
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,10-phenanthroline
CID 152873116
6-[4-(1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-c]quinoline
CID 129085825
2-naphthalen-1-yl-9-quinolin-8-yl-1,10-phenanthroline
CID 134167279
3-[5-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-f]quinoline
CID 138739195
2-(4-dibenzofuran-4-ylphenyl)-9-pyridin-2-yl-1,10-phenanthroline
CID 90049857
2-(3-dibenzofuran-4-yl-5-pyridin-3-ylphenyl)-1,10-phenanthroline
CID 155235089
11-(1,10-phenanthrolin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513096
2-[5-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 145221325
7-(4-dibenzofuran-4-ylphenyl)benzo[k][1,8]phenanthroline
CID 122471900
4-dibenzofuran-4-yl-9-phenyl-2-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 90050330

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzofuro[2,3-f]quinoline?
The IUPAC name of 3-[5-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzofuro[2,3-f]quinoline (CID 138739098) is 3-[5-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzofuro[2,3-f]quinoline.
What is the SMILES notation for 3-[5-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzofuro[2,3-f]quinoline?
The canonical SMILES for 3-[5-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzofuro[2,3-f]quinoline is c1cnc2c(c1)ccc1ccc(-c3cccc4c(-c5ccc6c(ccc7c8ccccc8oc67)n5)cccc34)nc12.
What is the InChIKey of 3-[5-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzofuro[2,3-f]quinoline?
The InChIKey is MHISEEFCWVYTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N3O/c1-2-12-34-28(7-1)29-16-19-33-30(37(29)41-34)17-20-31(39-33)26-10-3-9-25-24(26)8-4-11-27(25)32-18-15-23-14-13-22-6-5-21-38-35(22)36(23)40-32/h1-21H.
What are the key properties of 3-[5-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzofuro[2,3-f]quinoline?
3-[5-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzofuro[2,3-f]quinoline has a molecular weight of 523.60 g/mol, XLogP of 9.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzofuro[2,3-f]quinoline is sourced from PubChem (CID 138739098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).