4-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline

C59H37N5 — CID 118582428

IUPAC4-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline
SMILESc1ccc2cc(-c3nc(-c4cc(-c5ccc(-c6cncc7ccccc67)cc5)cc(-c5ccc(-c6cncc7ccccc67)cc5)c4)nc(-c4ccc5ccccc5c4)n3)ccc2c1
InChIInChI=1S/C59H37N5/c1-3-11-44-29-46(27-21-38(44)9-1)57-62-58(47-28-22-39-10-2-4-12-45(39)30-47)64-59(63-57)52-32-50(40-17-23-42(24-18-40)55-36-60-34-48-13-5-7-15-53(48)55)31-51(33-52)41-19-25-43(26-20-41)56-37-61-35-49-14-6-8-16-54(49)56/h1-37H
InChIKeyJHHKWZBDEZUUNN-UHFFFAOYSA-N
MW815.98 g/mol
LogP14.94
Rot. Bonds7

About 4-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline

4-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline (PubChem CID 118582428) has the molecular formula C59H37N5 and a molecular weight of 815.98 g/mol. Its IUPAC name is 4-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline.

Molecular Properties

Compound Name4-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline
PubChem CID118582428
Molecular FormulaC59H37N5
Molecular Weight815.98 g/mol
Exact Mass815.30
IUPAC Name4-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline
SMILESc1ccc2cc(-c3nc(-c4cc(-c5ccc(-c6cncc7ccccc67)cc5)cc(-c5ccc(-c6cncc7ccccc67)cc5)c4)nc(-c4ccc5ccccc5c4)n3)ccc2c1
InChIInChI=1S/C59H37N5/c1-3-11-44-29-46(27-21-38(44)9-1)57-62-58(47-28-22-39-10-2-4-12-45(39)30-47)64-59(63-57)52-32-50(40-17-23-42(24-18-40)55-36-60-34-48-13-5-7-15-53(48)55)31-51(33-52)41-19-25-43(26-20-41)56-37-61-35-49-14-6-8-16-54(49)56/h1-37H
InChIKeyJHHKWZBDEZUUNN-UHFFFAOYSA-N
XLogP14.94
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.98
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline
CID 118582410
4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477566
4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477683
4-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384410
4-[4-[2,6-bis(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2,6-bis(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 162142337
2,4-dinaphthalen-2-yl-6-[3-naphthalen-1-yl-5-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 122416036
2,4-dinaphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazine;2-(3,5-diphenylphenyl)-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine;2-naphthalen-1-yl-4-naphthalen-2-yl-6-[4-(4-naphthalen-1-ylphenyl)phenyl]-1,3,5-triazine;2-naphthalen-1-yl-4-naphthalen-2-yl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 165085308
4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 159478984
5-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]isoquinoline
CID 122416201
2,4-dinaphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine;2,4-dinaphthalen-1-yl-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazine;2,4-dinaphthalen-1-yl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;2,4-dinaphthalen-1-yl-6-(4-phenylphenyl)-1,3,5-triazine;2-(3,5-diphenylphenyl)-4-naphthalen-2-yl-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazine;2-naphthalen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 165099696
4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[6-(4-naphthalen-1-ylphenyl)-2-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 160657803
2-naphthalen-2-yl-4-[3-(4-phenylnaphthalen-1-yl)phenyl]-6-[4-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 177278748

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline?
The IUPAC name of 4-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline (CID 118582428) is 4-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline.
What is the SMILES notation for 4-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline?
The canonical SMILES for 4-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline is c1ccc2cc(-c3nc(-c4cc(-c5ccc(-c6cncc7ccccc67)cc5)cc(-c5ccc(-c6cncc7ccccc67)cc5)c4)nc(-c4ccc5ccccc5c4)n3)ccc2c1.
What is the InChIKey of 4-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline?
The InChIKey is JHHKWZBDEZUUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N5/c1-3-11-44-29-46(27-21-38(44)9-1)57-62-58(47-28-22-39-10-2-4-12-45(39)30-47)64-59(63-57)52-32-50(40-17-23-42(24-18-40)55-36-60-34-48-13-5-7-15-53(48)55)31-51(33-52)41-19-25-43(26-20-41)56-37-61-35-49-14-6-8-16-54(49)56/h1-37H.
What are the key properties of 4-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline?
4-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline has a molecular weight of 815.98 g/mol, XLogP of 14.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline is sourced from PubChem (CID 118582428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).