3-[4-(3-cinnolin-8-yl-5-dibenzofuran-2-ylphenyl)phenyl]-1,10-phenanthroline

C44H26N4O — CID 171459864

IUPAC3-[4-(3-cinnolin-8-yl-5-dibenzofuran-2-ylphenyl)phenyl]-1,10-phenanthroline
SMILESc1cc(-c2cc(-c3ccc(-c4cnc5c(ccc6cccnc65)c4)cc3)cc(-c3ccc4oc5ccccc5c4c3)c2)c2nnccc2c1
InChIInChI=1S/C44H26N4O/c1-2-9-40-38(7-1)39-25-31(16-17-41(39)49-40)34-22-33(23-35(24-34)37-8-3-5-30-18-20-47-48-42(30)37)27-10-12-28(13-11-27)36-21-32-15-14-29-6-4-19-45-43(29)44(32)46-26-36/h1-26H
InChIKeyKUPCTDRNYVZQQY-UHFFFAOYSA-N
MW626.72 g/mol
LogP11.29
Rot. Bonds4

About 3-[4-(3-cinnolin-8-yl-5-dibenzofuran-2-ylphenyl)phenyl]-1,10-phenanthroline

3-[4-(3-cinnolin-8-yl-5-dibenzofuran-2-ylphenyl)phenyl]-1,10-phenanthroline (PubChem CID 171459864) has the molecular formula C44H26N4O and a molecular weight of 626.72 g/mol. Its IUPAC name is 3-[4-(3-cinnolin-8-yl-5-dibenzofuran-2-ylphenyl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name3-[4-(3-cinnolin-8-yl-5-dibenzofuran-2-ylphenyl)phenyl]-1,10-phenanthroline
PubChem CID171459864
Molecular FormulaC44H26N4O
Molecular Weight626.72 g/mol
Exact Mass626.21
IUPAC Name3-[4-(3-cinnolin-8-yl-5-dibenzofuran-2-ylphenyl)phenyl]-1,10-phenanthroline
SMILESc1cc(-c2cc(-c3ccc(-c4cnc5c(ccc6cccnc65)c4)cc3)cc(-c3ccc4oc5ccccc5c4c3)c2)c2nnccc2c1
InChIInChI=1S/C44H26N4O/c1-2-9-40-38(7-1)39-25-31(16-17-41(39)49-40)34-22-33(23-35(24-34)37-8-3-5-30-18-20-47-48-42(30)37)27-10-12-28(13-11-27)36-21-32-15-14-29-6-4-19-45-43(29)44(32)46-26-36/h1-26H
InChIKeyKUPCTDRNYVZQQY-UHFFFAOYSA-N
XLogP11.29
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.72
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-dibenzofuran-4-yl-5-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline
CID 171459799
3-[3-(3-cinnolin-3-yl-5-dibenzofuran-3-ylphenyl)phenyl]-1,10-phenanthroline
CID 171459837
3-[4-(2-dibenzofuran-3-yl-6-isoquinolin-8-yl-4-pyridinyl)phenyl]-1,10-phenanthroline
CID 171459774
3-(3-chrysen-6-yl-5-quinolin-8-ylphenyl)-1,10-phenanthroline
CID 171459902
3-[2-(3-phenanthren-3-ylphenyl)-6-quinolin-8-yl-4-pyridinyl]-1,10-phenanthroline
CID 171460024
3-[6-[3-(4-phenylphenyl)-5-quinolin-8-ylphenyl]-3-pyridinyl]-1,10-phenanthroline
CID 171459977
2-dibenzofuran-2-yl-8-[3-(8-dibenzofuran-2-yldibenzofuran-2-yl)phenyl]dibenzofuran;3-dibenzofuran-2-yl-5-(8-dibenzofuran-2-yldibenzofuran-2-yl)pyridine;8-[8-[3-(8-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-2-yl]-[1]benzofuro[3,2-b]pyridine;3-(8-phenyldibenzofuran-2-yl)-5-[8-(8-phenyldibenzofuran-2-yl)dibenzofuran-2-yl]pyridine
CID 159244725
3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline
CID 118405011
2-[4-[6-[3,5-bis(3-dibenzofuran-2-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 123640065
10-(8-benzo[h]quinolin-10-yldibenzofuran-2-yl)benzo[h]quinoline
CID 146301042
bis(2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine);bis(2-[3,5-di(dibenzofuran-4-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine);2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-[3,5-di(dibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 159519330
8-(4-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzofuran]-2'-ylphenyl)quinoline
CID 153483758

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-cinnolin-8-yl-5-dibenzofuran-2-ylphenyl)phenyl]-1,10-phenanthroline?
The IUPAC name of 3-[4-(3-cinnolin-8-yl-5-dibenzofuran-2-ylphenyl)phenyl]-1,10-phenanthroline (CID 171459864) is 3-[4-(3-cinnolin-8-yl-5-dibenzofuran-2-ylphenyl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 3-[4-(3-cinnolin-8-yl-5-dibenzofuran-2-ylphenyl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 3-[4-(3-cinnolin-8-yl-5-dibenzofuran-2-ylphenyl)phenyl]-1,10-phenanthroline is c1cc(-c2cc(-c3ccc(-c4cnc5c(ccc6cccnc65)c4)cc3)cc(-c3ccc4oc5ccccc5c4c3)c2)c2nnccc2c1.
What is the InChIKey of 3-[4-(3-cinnolin-8-yl-5-dibenzofuran-2-ylphenyl)phenyl]-1,10-phenanthroline?
The InChIKey is KUPCTDRNYVZQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4O/c1-2-9-40-38(7-1)39-25-31(16-17-41(39)49-40)34-22-33(23-35(24-34)37-8-3-5-30-18-20-47-48-42(30)37)27-10-12-28(13-11-27)36-21-32-15-14-29-6-4-19-45-43(29)44(32)46-26-36/h1-26H.
What are the key properties of 3-[4-(3-cinnolin-8-yl-5-dibenzofuran-2-ylphenyl)phenyl]-1,10-phenanthroline?
3-[4-(3-cinnolin-8-yl-5-dibenzofuran-2-ylphenyl)phenyl]-1,10-phenanthroline has a molecular weight of 626.72 g/mol, XLogP of 11.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-cinnolin-8-yl-5-dibenzofuran-2-ylphenyl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 171459864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).