2-(3-dibenzofuran-4-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline

C46H26N2O — CID 90049811

IUPAC2-(3-dibenzofuran-4-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline
SMILESc1cc(-c2ccc3ccc4ccc(-c5ccc6c7c(cccc57)-c5ccccc5-6)nc4c3n2)cc(-c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C46H26N2O/c1-2-11-33-32(10-1)36-14-7-15-37-34(22-23-38(33)43(36)37)41-25-21-28-19-18-27-20-24-40(47-44(27)45(28)48-41)30-9-5-8-29(26-30)31-13-6-16-39-35-12-3-4-17-42(35)49-46(31)39/h1-26H
InChIKeyMCQJPHNUUHNOFO-UHFFFAOYSA-N
MW622.73 g/mol
LogP12.48
Rot. Bonds3

About 2-(3-dibenzofuran-4-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline

2-(3-dibenzofuran-4-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline (PubChem CID 90049811) has the molecular formula C46H26N2O and a molecular weight of 622.73 g/mol. Its IUPAC name is 2-(3-dibenzofuran-4-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline.

Molecular Properties

Compound Name2-(3-dibenzofuran-4-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline
PubChem CID90049811
Molecular FormulaC46H26N2O
Molecular Weight622.73 g/mol
Exact Mass622.20
IUPAC Name2-(3-dibenzofuran-4-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline
SMILESc1cc(-c2ccc3ccc4ccc(-c5ccc6c7c(cccc57)-c5ccccc5-6)nc4c3n2)cc(-c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C46H26N2O/c1-2-11-33-32(10-1)36-14-7-15-37-34(22-23-38(33)43(36)37)41-25-21-28-19-18-27-20-24-40(47-44(27)45(28)48-41)30-9-5-8-29(26-30)31-13-6-16-39-35-12-3-4-17-42(35)49-46(31)39/h1-26H
InChIKeyMCQJPHNUUHNOFO-UHFFFAOYSA-N
XLogP12.48
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.73
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-dibenzofuran-4-yl-9-phenyl-2-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 90050330
2-dibenzofuran-4-yl-9-[3-(2,3-diphenylquinoxalin-6-yl)phenyl]-1,10-phenanthroline
CID 176785300
2-(3-dibenzofuran-4-yl-5-pyridin-3-ylphenyl)-1,10-phenanthroline
CID 155235089
2-(6-dibenzofuran-4-ylnaphthalen-2-yl)-7-phenylbenzo[b][1,10]phenanthroline
CID 134559717
2-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-9-phenyl-1,10-phenanthroline
CID 138739045
2-(3-dibenzofuran-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyridine
CID 89369609
4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 58273516
2-[3-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline;2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline;2-(6-dibenzofuran-2-ylpyren-1-yl)-9-phenyl-1,10-phenanthroline;2-(6-dibenzofuran-4-ylpyren-1-yl)-9-phenyl-1,10-phenanthroline;2-[4-[6-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline;2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline;2-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-2-yl]-1,10-phenanthroline;2-phenyl-9-[8-(9-phenyl-1,10-phenanthrolin-2-yl)dibenzofuran-2-yl]-1,10-phenanthroline
CID 157402932
2-[3-(5-naphthalen-1-ylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 164835114
2-fluoranthen-3-yl-9-[4-(6-phenylpyridazin-3-yl)phenyl]-1,10-phenanthroline
CID 134167459
2-(9-naphthalen-1-ylfluoranthen-3-yl)-9-phenyl-1,10-phenanthroline
CID 134596697
2-(6-dibenzofuran-2-ylpyren-1-yl)-9-phenyl-1,10-phenanthroline
CID 90049952

Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzofuran-4-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline?
The IUPAC name of 2-(3-dibenzofuran-4-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline (CID 90049811) is 2-(3-dibenzofuran-4-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline.
What is the SMILES notation for 2-(3-dibenzofuran-4-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline?
The canonical SMILES for 2-(3-dibenzofuran-4-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline is c1cc(-c2ccc3ccc4ccc(-c5ccc6c7c(cccc57)-c5ccccc5-6)nc4c3n2)cc(-c2cccc3c2oc2ccccc23)c1.
What is the InChIKey of 2-(3-dibenzofuran-4-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline?
The InChIKey is MCQJPHNUUHNOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2O/c1-2-11-33-32(10-1)36-14-7-15-37-34(22-23-38(33)43(36)37)41-25-21-28-19-18-27-20-24-40(47-44(27)45(28)48-41)30-9-5-8-29(26-30)31-13-6-16-39-35-12-3-4-17-42(35)49-46(31)39/h1-26H.
What are the key properties of 2-(3-dibenzofuran-4-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline?
2-(3-dibenzofuran-4-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline has a molecular weight of 622.73 g/mol, XLogP of 12.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dibenzofuran-4-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline is sourced from PubChem (CID 90049811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).