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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Related Compounds

3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline
CID 90261775
4-[3-(4,6-dinaphthalen-1-yl-2-pyridinyl)-5-quinolin-4-ylphenyl]quinoline;1-[3-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline;3-[3-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-5-isoquinolin-3-ylphenyl]isoquinoline
CID 158554997
5-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]quinoline
CID 122416200
4-naphthalen-2-ylquinoline
CID 14173372
4-[3-[4-(4-phenylphenyl)-6-(6-phenyl-2-pyridinyl)-1,3,5-triazin-2-yl]-5-quinolin-4-ylphenyl]quinoline
CID 122431219
4-[3-(4,6-diphenylpyrimidin-2-yl)-5-quinolin-4-ylphenyl]quinoline
CID 118582443
3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline
CID 118582488
2-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-isoquinolin-3-ylphenyl]quinoline
CID 118582341
4-[4-[6-phenyl-2-(4-pyren-1-ylphenyl)pyrimidin-4-yl]phenyl]quinoline
CID 130264070
4-[4-[4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline
CID 130264401
4-[4-[2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]quinoline
CID 130265040
3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 118543537

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).