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

C44H26N4O — CID 171459837

IUPAC3-[3-(3-cinnolin-3-yl-5-dibenzofuran-3-ylphenyl)phenyl]-1,10-phenanthroline
SMILESc1cc(-c2cc(-c3ccc4c(c3)oc3ccccc34)cc(-c3cc4ccccc4nn3)c2)cc(-c2cnc3c(ccc4cccnc43)c2)c1
InChIInChI=1S/C44H26N4O/c1-3-12-39-31(7-1)24-40(48-47-39)35-22-33(21-34(23-35)30-16-17-38-37-11-2-4-13-41(37)49-42(38)25-30)28-8-5-9-29(19-28)36-20-32-15-14-27-10-6-18-45-43(27)44(32)46-26-36/h1-26H
InChIKeyAGGLHBUQJYRJDH-UHFFFAOYSA-N
MW626.72 g/mol
LogP11.29
Rot. Bonds4

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

3-[3-(3-cinnolin-3-yl-5-dibenzofuran-3-ylphenyl)phenyl]-1,10-phenanthroline (PubChem CID 171459837) has the molecular formula C44H26N4O and a molecular weight of 626.72 g/mol. Its IUPAC name is 3-[3-(3-cinnolin-3-yl-5-dibenzofuran-3-ylphenyl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name3-[3-(3-cinnolin-3-yl-5-dibenzofuran-3-ylphenyl)phenyl]-1,10-phenanthroline
PubChem CID171459837
Molecular FormulaC44H26N4O
Molecular Weight626.72 g/mol
Exact Mass626.21
IUPAC Name3-[3-(3-cinnolin-3-yl-5-dibenzofuran-3-ylphenyl)phenyl]-1,10-phenanthroline
SMILESc1cc(-c2cc(-c3ccc4c(c3)oc3ccccc34)cc(-c3cc4ccccc4nn3)c2)cc(-c2cnc3c(ccc4cccnc43)c2)c1
InChIInChI=1S/C44H26N4O/c1-3-12-39-31(7-1)24-40(48-47-39)35-22-33(21-34(23-35)30-16-17-38-37-11-2-4-13-41(37)49-42(38)25-30)28-8-5-9-29(19-28)36-20-32-15-14-27-10-6-18-45-43(27)44(32)46-26-36/h1-26H
InChIKeyAGGLHBUQJYRJDH-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-[4-(3-cinnolin-8-yl-5-dibenzofuran-2-ylphenyl)phenyl]-1,10-phenanthroline
CID 171459864
3-[4-(2-dibenzofuran-3-yl-6-isoquinolin-8-yl-4-pyridinyl)phenyl]-1,10-phenanthroline
CID 171459774
3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-5-quinolin-3-ylphenyl]quinoline
CID 154950032
2-[3-(9-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-1,10-phenanthroline
CID 164834871
2-[3-(1,10-phenanthrolin-3-yl)-5-(4-phenylisoquinolin-1-yl)phenyl]-1,3-benzoxazole
CID 171459984
14-[3-[6-(1,10-phenanthrolin-4-yl)isoquinolin-3-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 146408755
3-[3-naphtho[1,2-b][1]benzofuran-7-yl-4-(2-phenylquinolin-6-yl)phenyl]-1,10-phenanthroline
CID 171459800
2-[4-[6-[3,5-bis(3-dibenzofuran-2-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 123640065
3-[4-dibenzofuran-4-yl-6-(3-phenanthren-4-ylphenyl)-1,3,5-triazin-2-yl]-1,10-phenanthroline
CID 169278727
2-dibenzofuran-3-yl-4-[3-(3-phenylnaphthalen-1-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 171730931
3-[3,8-bis(3-quinolin-6-ylphenyl)phenanthren-1-yl]-8-[3-[1-(3-quinolin-8-ylphenyl)phenanthren-3-yl]phenyl]quinoline
CID 137458731

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-cinnolin-3-yl-5-dibenzofuran-3-ylphenyl)phenyl]-1,10-phenanthroline?
The IUPAC name of 3-[3-(3-cinnolin-3-yl-5-dibenzofuran-3-ylphenyl)phenyl]-1,10-phenanthroline (CID 171459837) is 3-[3-(3-cinnolin-3-yl-5-dibenzofuran-3-ylphenyl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 3-[3-(3-cinnolin-3-yl-5-dibenzofuran-3-ylphenyl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 3-[3-(3-cinnolin-3-yl-5-dibenzofuran-3-ylphenyl)phenyl]-1,10-phenanthroline is c1cc(-c2cc(-c3ccc4c(c3)oc3ccccc34)cc(-c3cc4ccccc4nn3)c2)cc(-c2cnc3c(ccc4cccnc43)c2)c1.
What is the InChIKey of 3-[3-(3-cinnolin-3-yl-5-dibenzofuran-3-ylphenyl)phenyl]-1,10-phenanthroline?
The InChIKey is AGGLHBUQJYRJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4O/c1-3-12-39-31(7-1)24-40(48-47-39)35-22-33(21-34(23-35)30-16-17-38-37-11-2-4-13-41(37)49-42(38)25-30)28-8-5-9-29(19-28)36-20-32-15-14-27-10-6-18-45-43(27)44(32)46-26-36/h1-26H.
What are the key properties of 3-[3-(3-cinnolin-3-yl-5-dibenzofuran-3-ylphenyl)phenyl]-1,10-phenanthroline?
3-[3-(3-cinnolin-3-yl-5-dibenzofuran-3-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-[3-(3-cinnolin-3-yl-5-dibenzofuran-3-ylphenyl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 171459837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).