3-[4-(2-dibenzofuran-3-yl-6-isoquinolin-8-yl-4-pyridinyl)phenyl]-1,10-phenanthroline

C44H26N4O — CID 171459774

IUPAC3-[4-(2-dibenzofuran-3-yl-6-isoquinolin-8-yl-4-pyridinyl)phenyl]-1,10-phenanthroline
SMILESc1cc(-c2cc(-c3ccc(-c4cnc5c(ccc6cccnc65)c4)cc3)cc(-c3ccc4c(c3)oc3ccccc34)n2)c2cnccc2c1
InChIInChI=1S/C44H26N4O/c1-2-9-41-36(7-1)37-17-16-31(24-42(37)49-41)39-22-33(23-40(48-39)35-8-3-5-29-18-20-45-26-38(29)35)27-10-12-28(13-11-27)34-21-32-15-14-30-6-4-19-46-43(30)44(32)47-25-34/h1-26H
InChIKeyNMYSLCBSBVUVFQ-UHFFFAOYSA-N
MW626.72 g/mol
LogP11.29
Rot. Bonds4

About 3-[4-(2-dibenzofuran-3-yl-6-isoquinolin-8-yl-4-pyridinyl)phenyl]-1,10-phenanthroline

3-[4-(2-dibenzofuran-3-yl-6-isoquinolin-8-yl-4-pyridinyl)phenyl]-1,10-phenanthroline (PubChem CID 171459774) has the molecular formula C44H26N4O and a molecular weight of 626.72 g/mol. Its IUPAC name is 3-[4-(2-dibenzofuran-3-yl-6-isoquinolin-8-yl-4-pyridinyl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name3-[4-(2-dibenzofuran-3-yl-6-isoquinolin-8-yl-4-pyridinyl)phenyl]-1,10-phenanthroline
PubChem CID171459774
Molecular FormulaC44H26N4O
Molecular Weight626.72 g/mol
Exact Mass626.21
IUPAC Name3-[4-(2-dibenzofuran-3-yl-6-isoquinolin-8-yl-4-pyridinyl)phenyl]-1,10-phenanthroline
SMILESc1cc(-c2cc(-c3ccc(-c4cnc5c(ccc6cccnc65)c4)cc3)cc(-c3ccc4c(c3)oc3ccccc34)n2)c2cnccc2c1
InChIInChI=1S/C44H26N4O/c1-2-9-41-36(7-1)37-17-16-31(24-42(37)49-41)39-22-33(23-40(48-39)35-8-3-5-29-18-20-45-26-38(29)35)27-10-12-28(13-11-27)34-21-32-15-14-30-6-4-19-46-43(30)44(32)47-25-34/h1-26H
InChIKeyNMYSLCBSBVUVFQ-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-[3-(3-cinnolin-3-yl-5-dibenzofuran-3-ylphenyl)phenyl]-1,10-phenanthroline
CID 171459837
3-[4-(3-cinnolin-8-yl-5-dibenzofuran-2-ylphenyl)phenyl]-1,10-phenanthroline
CID 171459864
3-[2-(3-phenanthren-3-ylphenyl)-6-quinolin-8-yl-4-pyridinyl]-1,10-phenanthroline
CID 171460024
3-[4-(3-dibenzofuran-4-yl-5-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline
CID 171459799
3-[6-(8-naphthalen-1-ylphenanthren-3-yl)naphthalen-2-yl]-1,10-phenanthroline;2-phenanthren-2-yl-4,6-di(triphenylen-2-yl)pyridine;2-phenanthren-2-yl-4,6-di(triphenylen-2-yl)pyrimidine;2-phenanthren-2-yl-4,6-di(triphenylen-2-yl)-1,3,5-triazine;2-phenanthren-2-yl-4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine;2-phenanthren-2-yl-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 157409062
3-(3-chrysen-6-yl-5-quinolin-8-ylphenyl)-1,10-phenanthroline
CID 171459902
3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline
CID 118405011
8-[4-[4-(4-isoquinolin-8-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 169066562
4-(6-dibenzofuran-4-yldibenzofuran-3-yl)-6-phenyl-2-(4-phenylphenyl)pyrimidine;2-(6-dibenzofuran-4-yldibenzofuran-3-yl)-4-(4-phenylphenyl)-6-pyridin-3-ylpyrimidine;2-(6-dibenzofuran-4-yldibenzofuran-3-yl)-4-(4-phenylphenyl)-6-pyridin-4-ylpyrimidine
CID 158686254
5-(8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 167165543
4-(3-dibenzofuran-3-yl-5-naphthalen-1-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171584084
3-[4-dibenzofuran-4-yl-6-(3-phenanthren-4-ylphenyl)-1,3,5-triazin-2-yl]-1,10-phenanthroline
CID 169278727

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-dibenzofuran-3-yl-6-isoquinolin-8-yl-4-pyridinyl)phenyl]-1,10-phenanthroline?
The IUPAC name of 3-[4-(2-dibenzofuran-3-yl-6-isoquinolin-8-yl-4-pyridinyl)phenyl]-1,10-phenanthroline (CID 171459774) is 3-[4-(2-dibenzofuran-3-yl-6-isoquinolin-8-yl-4-pyridinyl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 3-[4-(2-dibenzofuran-3-yl-6-isoquinolin-8-yl-4-pyridinyl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 3-[4-(2-dibenzofuran-3-yl-6-isoquinolin-8-yl-4-pyridinyl)phenyl]-1,10-phenanthroline is c1cc(-c2cc(-c3ccc(-c4cnc5c(ccc6cccnc65)c4)cc3)cc(-c3ccc4c(c3)oc3ccccc34)n2)c2cnccc2c1.
What is the InChIKey of 3-[4-(2-dibenzofuran-3-yl-6-isoquinolin-8-yl-4-pyridinyl)phenyl]-1,10-phenanthroline?
The InChIKey is NMYSLCBSBVUVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4O/c1-2-9-41-36(7-1)37-17-16-31(24-42(37)49-41)39-22-33(23-40(48-39)35-8-3-5-29-18-20-45-26-38(29)35)27-10-12-28(13-11-27)34-21-32-15-14-30-6-4-19-46-43(30)44(32)47-25-34/h1-26H.
What are the key properties of 3-[4-(2-dibenzofuran-3-yl-6-isoquinolin-8-yl-4-pyridinyl)phenyl]-1,10-phenanthroline?
3-[4-(2-dibenzofuran-3-yl-6-isoquinolin-8-yl-4-pyridinyl)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-(2-dibenzofuran-3-yl-6-isoquinolin-8-yl-4-pyridinyl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 171459774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).