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

C59H37N5 — CID 118582384

IUPAC5-[3-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-5-ylphenyl]isoquinoline
SMILESc1cc(-c2ccc3ccccc3c2)cc(-c2nc(-c3cccc(-c4ccc5ccccc5c4)c3)nc(-c3cc(-c4cccc5cnccc45)cc(-c4cccc5cnccc45)c3)n2)c1
InChIInChI=1S/C59H37N5/c1-3-11-40-29-44(23-21-38(40)9-1)42-13-5-15-46(31-42)57-62-58(47-16-6-14-43(32-47)45-24-22-39-10-2-4-12-41(39)30-45)64-59(63-57)52-34-50(53-19-7-17-48-36-60-27-25-55(48)53)33-51(35-52)54-20-8-18-49-37-61-28-26-56(49)54/h1-37H
InChIKeyHNHYWCGVEROSHM-UHFFFAOYSA-N
MW815.98 g/mol
LogP14.94
Rot. Bonds7

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

5-[3-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-5-ylphenyl]isoquinoline (PubChem CID 118582384) has the molecular formula C59H37N5 and a molecular weight of 815.98 g/mol. Its IUPAC name is 5-[3-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-5-ylphenyl]isoquinoline.

Molecular Properties

Compound Name5-[3-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-5-ylphenyl]isoquinoline
PubChem CID118582384
Molecular FormulaC59H37N5
Molecular Weight815.98 g/mol
Exact Mass815.30
IUPAC Name5-[3-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-5-ylphenyl]isoquinoline
SMILESc1cc(-c2ccc3ccccc3c2)cc(-c2nc(-c3cccc(-c4ccc5ccccc5c4)c3)nc(-c3cc(-c4cccc5cnccc45)cc(-c4cccc5cnccc45)c3)n2)c1
InChIInChI=1S/C59H37N5/c1-3-11-40-29-44(23-21-38(40)9-1)42-13-5-15-46(31-42)57-62-58(47-16-6-14-43(32-47)45-24-22-39-10-2-4-12-41(39)30-45)64-59(63-57)52-34-50(53-19-7-17-48-36-60-27-25-55(48)53)33-51(35-52)54-20-8-18-49-37-61-28-26-56(49)54/h1-37H
InChIKeyHNHYWCGVEROSHM-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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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-5-ylphenyl]isoquinoline?
The IUPAC name of 5-[3-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-5-ylphenyl]isoquinoline (CID 118582384) is 5-[3-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-5-ylphenyl]isoquinoline.
What is the SMILES notation for 5-[3-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-5-ylphenyl]isoquinoline?
The canonical SMILES for 5-[3-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-5-ylphenyl]isoquinoline is c1cc(-c2ccc3ccccc3c2)cc(-c2nc(-c3cccc(-c4ccc5ccccc5c4)c3)nc(-c3cc(-c4cccc5cnccc45)cc(-c4cccc5cnccc45)c3)n2)c1.
What is the InChIKey of 5-[3-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-5-ylphenyl]isoquinoline?
The InChIKey is HNHYWCGVEROSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N5/c1-3-11-40-29-44(23-21-38(40)9-1)42-13-5-15-46(31-42)57-62-58(47-16-6-14-43(32-47)45-24-22-39-10-2-4-12-41(39)30-45)64-59(63-57)52-34-50(53-19-7-17-48-36-60-27-25-55(48)53)33-51(35-52)54-20-8-18-49-37-61-28-26-56(49)54/h1-37H.
What are the key properties of 5-[3-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-5-ylphenyl]isoquinoline?
5-[3-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-5-ylphenyl]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 5-[3-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-5-ylphenyl]isoquinoline is sourced from PubChem (CID 118582384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).