6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1H-isoquinolin-2-ide

C44H29N4- — CID 144775562

IUPAC6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1H-isoquinolin-2-ide
SMILESC1=Cc2cc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4cc5ccccc5c5ccccc45)c3)ccc2C[N-]1
InChIInChI=1S/C44H29N4/c1-3-11-29(12-4-1)42-46-43(30-13-5-2-6-14-30)48-44(47-42)37-25-35(31-19-20-34-28-45-22-21-32(34)23-31)24-36(26-37)41-27-33-15-7-8-16-38(33)39-17-9-10-18-40(39)41/h1-27H,28H2/q-1
InChIKeyFDEABSIWOTUTIJ-UHFFFAOYSA-N
MW613.74 g/mol
LogP11.37
Rot. Bonds5

About 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1H-isoquinolin-2-ide

6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1H-isoquinolin-2-ide (PubChem CID 144775562) has the molecular formula C44H29N4- and a molecular weight of 613.74 g/mol. Its IUPAC name is 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1H-isoquinolin-2-ide.

Molecular Properties

Compound Name6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1H-isoquinolin-2-ide
PubChem CID144775562
Molecular FormulaC44H29N4-
Molecular Weight613.74 g/mol
Exact Mass613.24
IUPAC Name6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1H-isoquinolin-2-ide
SMILESC1=Cc2cc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4cc5ccccc5c5ccccc45)c3)ccc2C[N-]1
InChIInChI=1S/C44H29N4/c1-3-11-29(12-4-1)42-46-43(30-13-5-2-6-14-30)48-44(47-42)37-25-35(31-19-20-34-28-45-22-21-32(34)23-31)24-36(26-37)41-27-33-15-7-8-16-38(33)39-17-9-10-18-40(39)41/h1-27H,28H2/q-1
InChIKeyFDEABSIWOTUTIJ-UHFFFAOYSA-N
XLogP11.37
TPSA52.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.74
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1H-isoquinolin-2-ide with MolForge

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Related Compounds

2-(3-chrysen-6-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 130355580
2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150845
10-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1H-[1]benzofuro[2,3-g]isoquinolin-2-ide
CID 163753916
[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenyl]methanamine
CID 142555574
2-[3,5-di(triphenylen-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 129150891
2-phenanthren-9-yl-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 164950287
4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 89416703
2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine
CID 122416031
2-naphthalen-2-yl-4-(3-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine
CID 165044168
2-(4-bromophenyl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 166009866
9-[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]carbazole
CID 139500830
2-(3-chrysen-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6-chrysen-3-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 167700070

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1H-isoquinolin-2-ide?
The IUPAC name of 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1H-isoquinolin-2-ide (CID 144775562) is 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1H-isoquinolin-2-ide.
What is the SMILES notation for 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1H-isoquinolin-2-ide?
The canonical SMILES for 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1H-isoquinolin-2-ide is C1=Cc2cc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4cc5ccccc5c5ccccc45)c3)ccc2C[N-]1.
What is the InChIKey of 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1H-isoquinolin-2-ide?
The InChIKey is FDEABSIWOTUTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N4/c1-3-11-29(12-4-1)42-46-43(30-13-5-2-6-14-30)48-44(47-42)37-25-35(31-19-20-34-28-45-22-21-32(34)23-31)24-36(26-37)41-27-33-15-7-8-16-38(33)39-17-9-10-18-40(39)41/h1-27H,28H2/q-1.
What are the key properties of 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1H-isoquinolin-2-ide?
6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1H-isoquinolin-2-ide has a molecular weight of 613.74 g/mol, XLogP of 11.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1H-isoquinolin-2-ide is sourced from PubChem (CID 144775562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).