5-[3-(4-benzo[g]quinolin-5-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline

C52H30N8 — CID 153466118

IUPAC5-[3-(4-benzo[g]quinolin-5-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3cc(-c4cc5cccnc5c5ncccc45)cc(-c4cc5cccnc5c5ncccc45)c3)nc(-c3c4ccccc4cc4ncccc34)n2)cc1
InChIInChI=1S/C52H30N8/c1-2-11-31(12-3-1)50-58-51(60-52(59-50)45-38-16-5-4-13-32(38)30-44-41(45)19-10-20-53-44)37-26-35(42-28-33-14-6-21-54-46(33)48-39(42)17-8-23-56-48)25-36(27-37)43-29-34-15-7-22-55-47(34)49-40(43)18-9-24-57-49/h1-30H
InChIKeyIRYDQDCMVBJKQW-UHFFFAOYSA-N
MW766.87 g/mol
LogP12.10
Rot. Bonds5

About 5-[3-(4-benzo[g]quinolin-5-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline

5-[3-(4-benzo[g]quinolin-5-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline (PubChem CID 153466118) has the molecular formula C52H30N8 and a molecular weight of 766.87 g/mol. Its IUPAC name is 5-[3-(4-benzo[g]quinolin-5-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[3-(4-benzo[g]quinolin-5-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
PubChem CID153466118
Molecular FormulaC52H30N8
Molecular Weight766.87 g/mol
Exact Mass766.26
IUPAC Name5-[3-(4-benzo[g]quinolin-5-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3cc(-c4cc5cccnc5c5ncccc45)cc(-c4cc5cccnc5c5ncccc45)c3)nc(-c3c4ccccc4cc4ncccc34)n2)cc1
InChIInChI=1S/C52H30N8/c1-2-11-31(12-3-1)50-58-51(60-52(59-50)45-38-16-5-4-13-32(38)30-44-41(45)19-10-20-53-44)37-26-35(42-28-33-14-6-21-54-46(33)48-39(42)17-8-23-56-48)25-36(27-37)43-29-34-15-7-22-55-47(34)49-40(43)18-9-24-57-49/h1-30H
InChIKeyIRYDQDCMVBJKQW-UHFFFAOYSA-N
XLogP12.10
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.87
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-[3-(4-benzo[g]quinolin-10-yl-6-phenyl-1,3,5-triazin-2-yl)-5-benzo[h]quinolin-5-ylphenyl]-1,10-phenanthroline
CID 153466085
5-[3-[4,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
CID 153466323
5-[3-[4,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,5-triazin-2-yl]-5-pyrido[2,3-g]quinolin-5-ylphenyl]pyrido[2,3-g]quinoline
CID 148686627
5-[3-(4-phenyl-6-pyridin-4-yl-1,3,5-triazin-2-yl)-5-pyrido[2,3-g]quinolin-5-ylphenyl]pyrido[2,3-g]quinoline
CID 153466277
5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline
CID 159356699
5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
CID 153466098
5-[3-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-2-ylphenyl]-1,10-phenanthroline
CID 158941030
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1,10-phenanthroline
CID 142752631
6-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[h]quinoline
CID 152931593
2-[3,5-di(dibenzofuran-4-yl)phenyl]-4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazine;2-[3,5-di(dibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine;5-[4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzo[g]quinoline
CID 159861404
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 137472837
10-[4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzo[g]quinoline
CID 153466285

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-benzo[g]quinolin-5-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 5-[3-(4-benzo[g]quinolin-5-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline (CID 153466118) is 5-[3-(4-benzo[g]quinolin-5-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 5-[3-(4-benzo[g]quinolin-5-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 5-[3-(4-benzo[g]quinolin-5-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline is c1ccc(-c2nc(-c3cc(-c4cc5cccnc5c5ncccc45)cc(-c4cc5cccnc5c5ncccc45)c3)nc(-c3c4ccccc4cc4ncccc34)n2)cc1.
What is the InChIKey of 5-[3-(4-benzo[g]quinolin-5-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline?
The InChIKey is IRYDQDCMVBJKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N8/c1-2-11-31(12-3-1)50-58-51(60-52(59-50)45-38-16-5-4-13-32(38)30-44-41(45)19-10-20-53-44)37-26-35(42-28-33-14-6-21-54-46(33)48-39(42)17-8-23-56-48)25-36(27-37)43-29-34-15-7-22-55-47(34)49-40(43)18-9-24-57-49/h1-30H.
What are the key properties of 5-[3-(4-benzo[g]quinolin-5-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline?
5-[3-(4-benzo[g]quinolin-5-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline has a molecular weight of 766.87 g/mol, XLogP of 12.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-benzo[g]quinolin-5-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 153466118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).