3-[4-[4,6-di(quinolin-4-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline

C36H22N6 — CID 122416233

IUPAC3-[4-[4,6-di(quinolin-4-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
SMILESc1ccc2cc(-c3ccc(-c4nc(-c5ccnc6ccccc56)nc(-c5ccnc6ccccc56)n4)cc3)ncc2c1
InChIInChI=1S/C36H22N6/c1-2-8-26-22-39-33(21-25(26)7-1)23-13-15-24(16-14-23)34-40-35(29-17-19-37-31-11-5-3-9-27(29)31)42-36(41-34)30-18-20-38-32-12-6-4-10-28(30)32/h1-22H
InChIKeyACQMHOMJEAUTAO-UHFFFAOYSA-N
MW538.61 g/mol
LogP8.18
Rot. Bonds4

About 3-[4-[4,6-di(quinolin-4-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline

3-[4-[4,6-di(quinolin-4-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline (PubChem CID 122416233) has the molecular formula C36H22N6 and a molecular weight of 538.61 g/mol. Its IUPAC name is 3-[4-[4,6-di(quinolin-4-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name3-[4-[4,6-di(quinolin-4-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
PubChem CID122416233
Molecular FormulaC36H22N6
Molecular Weight538.61 g/mol
Exact Mass538.19
IUPAC Name3-[4-[4,6-di(quinolin-4-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
SMILESc1ccc2cc(-c3ccc(-c4nc(-c5ccnc6ccccc56)nc(-c5ccnc6ccccc56)n4)cc3)ncc2c1
InChIInChI=1S/C36H22N6/c1-2-8-26-22-39-33(21-25(26)7-1)23-13-15-24(16-14-23)34-40-35(29-17-19-37-31-11-5-3-9-27(29)31)42-36(41-34)30-18-20-38-32-12-6-4-10-28(30)32/h1-22H
InChIKeyACQMHOMJEAUTAO-UHFFFAOYSA-N
XLogP8.18
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4,6-di(quinolin-4-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The IUPAC name of 3-[4-[4,6-di(quinolin-4-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline (CID 122416233) is 3-[4-[4,6-di(quinolin-4-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline.
What is the SMILES notation for 3-[4-[4,6-di(quinolin-4-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The canonical SMILES for 3-[4-[4,6-di(quinolin-4-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline is c1ccc2cc(-c3ccc(-c4nc(-c5ccnc6ccccc56)nc(-c5ccnc6ccccc56)n4)cc3)ncc2c1.
What is the InChIKey of 3-[4-[4,6-di(quinolin-4-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The InChIKey is ACQMHOMJEAUTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N6/c1-2-8-26-22-39-33(21-25(26)7-1)23-13-15-24(16-14-23)34-40-35(29-17-19-37-31-11-5-3-9-27(29)31)42-36(41-34)30-18-20-38-32-12-6-4-10-28(30)32/h1-22H.
What are the key properties of 3-[4-[4,6-di(quinolin-4-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?
3-[4-[4,6-di(quinolin-4-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline has a molecular weight of 538.61 g/mol, XLogP of 8.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4,6-di(quinolin-4-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline is sourced from PubChem (CID 122416233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).