2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1,10-phenanthroline

C47H29N5 — CID 142752631

IUPAC2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5ccc6cccnc6c5n4)cc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C47H29N5/c1-3-12-32(13-4-1)45-50-46(33-14-5-2-6-15-33)52-47(51-45)37-27-35(41-29-34-16-7-8-18-38(34)39-19-9-10-20-40(39)41)26-36(28-37)42-24-23-31-22-21-30-17-11-25-48-43(30)44(31)49-42/h1-29H
InChIKeyDWGVIJKYGRHCIF-UHFFFAOYSA-N
MW663.78 g/mol
LogP11.61
Rot. Bonds5

About 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1,10-phenanthroline

2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1,10-phenanthroline (PubChem CID 142752631) has the molecular formula C47H29N5 and a molecular weight of 663.78 g/mol. Its IUPAC name is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1,10-phenanthroline
PubChem CID142752631
Molecular FormulaC47H29N5
Molecular Weight663.78 g/mol
Exact Mass663.24
IUPAC Name2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5ccc6cccnc6c5n4)cc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C47H29N5/c1-3-12-32(13-4-1)45-50-46(33-14-5-2-6-15-33)52-47(51-45)37-27-35(41-29-34-16-7-8-18-38(34)39-19-9-10-20-40(39)41)26-36(28-37)42-24-23-31-22-21-30-17-11-25-48-43(30)44(31)49-42/h1-29H
InChIKeyDWGVIJKYGRHCIF-UHFFFAOYSA-N
XLogP11.61
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 511.61
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

2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-1,10-phenanthroline
CID 142752628
2-[4-(6-phenanthren-9-ylnaphthalen-2-yl)phenyl]-1,10-phenanthroline
CID 121460952
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
2-[3-(3-methyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 140703499
2-[3-(10-phenylanthracen-9-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline
CID 142588778
2-naphthalen-2-yl-4-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine
CID 122416046
2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 154954847
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
2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 121460929
4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 89416703
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-(7-phenanthren-9-ylquinolin-2-yl)quinoline;2-[4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-9-phenyl-1,10-phenanthroline
CID 165094254
5-[3-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-2-ylphenyl]-1,10-phenanthroline
CID 158941030

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1,10-phenanthroline?
The IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1,10-phenanthroline (CID 142752631) is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1,10-phenanthroline is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5ccc6cccnc6c5n4)cc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1.
What is the InChIKey of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1,10-phenanthroline?
The InChIKey is DWGVIJKYGRHCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5/c1-3-12-32(13-4-1)45-50-46(33-14-5-2-6-15-33)52-47(51-45)37-27-35(41-29-34-16-7-8-18-38(34)39-19-9-10-20-40(39)41)26-36(28-37)42-24-23-31-22-21-30-17-11-25-48-43(30)44(31)49-42/h1-29H.
What are the key properties of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1,10-phenanthroline?
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1,10-phenanthroline has a molecular weight of 663.78 g/mol, XLogP of 11.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1,10-phenanthroline is sourced from PubChem (CID 142752631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).