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

C45H27N7 — CID 90401561

IUPAC4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccnc5c4ccc4cccnc45)cc(-c4ccnc5c4ccc4cccnc45)c3)n2)cc1
InChIInChI=1S/C45H27N7/c1-3-9-30(10-4-1)43-50-44(31-11-5-2-6-12-31)52-45(51-43)34-26-32(35-19-23-48-41-37(35)17-15-28-13-7-21-46-39(28)41)25-33(27-34)36-20-24-49-42-38(36)18-16-29-14-8-22-47-40(29)42/h1-27H
InChIKeyYNHTXYZVIYFGRM-UHFFFAOYSA-N
MW665.76 g/mol
LogP10.40
Rot. Bonds5

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

4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline (PubChem CID 90401561) has the molecular formula C45H27N7 and a molecular weight of 665.76 g/mol. Its IUPAC name is 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline
PubChem CID90401561
Molecular FormulaC45H27N7
Molecular Weight665.76 g/mol
Exact Mass665.23
IUPAC Name4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccnc5c4ccc4cccnc45)cc(-c4ccnc5c4ccc4cccnc45)c3)n2)cc1
InChIInChI=1S/C45H27N7/c1-3-9-30(10-4-1)43-50-44(31-11-5-2-6-12-31)52-45(51-43)34-26-32(35-19-23-48-41-37(35)17-15-28-13-7-21-46-39(28)41)25-33(27-34)36-20-24-49-42-38(36)18-16-29-14-8-22-47-40(29)42/h1-27H
InChIKeyYNHTXYZVIYFGRM-UHFFFAOYSA-N
XLogP10.40
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.76
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline (CID 90401561) is 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccnc5c4ccc4cccnc45)cc(-c4ccnc5c4ccc4cccnc45)c3)n2)cc1.
What is the InChIKey of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline?
The InChIKey is YNHTXYZVIYFGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N7/c1-3-9-30(10-4-1)43-50-44(31-11-5-2-6-12-31)52-45(51-43)34-26-32(35-19-23-48-41-37(35)17-15-28-13-7-21-46-39(28)41)25-33(27-34)36-20-24-49-42-38(36)18-16-29-14-8-22-47-40(29)42/h1-27H.
What are the key properties of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline?
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline has a molecular weight of 665.76 g/mol, XLogP of 10.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 90401561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).