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

C44H24N10 — CID 121287277

IUPAC5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline
SMILESc1cnc2c(c1)cc(-c1ncnc(-c3ccc4c(ccc5ccc(-c6ncnc(-c7cc8cccnc8c8ncccc78)n6)cc54)c3)n1)c1cccnc12
InChIInChI=1S/C44H24N10/c1-5-27-20-35(32-7-3-17-47-39(32)37(27)45-15-1)43-51-23-49-41(53-43)29-13-14-31-26(19-29)11-9-25-10-12-30(22-34(25)31)42-50-24-52-44(54-42)36-21-28-6-2-16-46-38(28)40-33(36)8-4-18-48-40/h1-24H
InChIKeyCDJSSBNGUUUJLZ-UHFFFAOYSA-N
MW692.75 g/mol
LogP9.22
Rot. Bonds4

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

5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline (PubChem CID 121287277) has the molecular formula C44H24N10 and a molecular weight of 692.75 g/mol. Its IUPAC name is 5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline
PubChem CID121287277
Molecular FormulaC44H24N10
Molecular Weight692.75 g/mol
Exact Mass692.22
IUPAC Name5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline
SMILESc1cnc2c(c1)cc(-c1ncnc(-c3ccc4c(ccc5ccc(-c6ncnc(-c7cc8cccnc8c8ncccc78)n6)cc54)c3)n1)c1cccnc12
InChIInChI=1S/C44H24N10/c1-5-27-20-35(32-7-3-17-47-39(32)37(27)45-15-1)43-51-23-49-41(53-43)29-13-14-31-26(19-29)11-9-25-10-12-30(22-34(25)31)42-50-24-52-44(54-42)36-21-28-6-2-16-46-38(28)40-33(36)8-4-18-48-40/h1-24H
InChIKeyCDJSSBNGUUUJLZ-UHFFFAOYSA-N
XLogP9.22
TPSA128.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.75
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline with MolForge

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Related Compounds

7-[7-(1,10-phenanthrolin-5-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline
CID 134559393
5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 121460993
2-(10-phenanthren-2-ylanthracen-9-yl)-1,10-phenanthroline
CID 89023621
5-[3-fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 137484545
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
4-[6-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline
CID 137484448
4-[3-[4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 137484515
3-[4-[7-(4-quinolin-3-yl-1,3,5-triazin-2-yl)phenanthren-2-yl]-1,3,5-triazin-2-yl]quinoline
CID 121287279
5-[3-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-2-ylphenyl]-1,10-phenanthroline
CID 158941030
5-[3-[4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]quinoline
CID 174287897
4-(3-phenanthren-9-ylphenyl)-1,10-phenanthroline
CID 168853179
8-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 58322534

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline?
The IUPAC name of 5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline (CID 121287277) is 5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline.
What is the SMILES notation for 5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline?
The canonical SMILES for 5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline is c1cnc2c(c1)cc(-c1ncnc(-c3ccc4c(ccc5ccc(-c6ncnc(-c7cc8cccnc8c8ncccc78)n6)cc54)c3)n1)c1cccnc12.
What is the InChIKey of 5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline?
The InChIKey is CDJSSBNGUUUJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N10/c1-5-27-20-35(32-7-3-17-47-39(32)37(27)45-15-1)43-51-23-49-41(53-43)29-13-14-31-26(19-29)11-9-25-10-12-30(22-34(25)31)42-50-24-52-44(54-42)36-21-28-6-2-16-46-38(28)40-33(36)8-4-18-48-40/h1-24H.
What are the key properties of 5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline?
5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline has a molecular weight of 692.75 g/mol, XLogP of 9.22, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 121287277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).