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

C43H27N5 — CID 58322526

IUPAC1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline
SMILESc1ccc2cc(-c3nc(-c4ccc(-c5nccc6ccccc56)cc4)nc(-c4ccc(-c5nccc6ccccc56)cc4)n3)ccc2c1
InChIInChI=1S/C43H27N5/c1-2-10-35-27-36(22-13-28(35)7-1)43-47-41(33-18-14-31(15-19-33)39-37-11-5-3-8-29(37)23-25-44-39)46-42(48-43)34-20-16-32(17-21-34)40-38-12-6-4-9-30(38)24-26-45-40/h1-27H
InChIKeyLKEUGEASYGZTIY-UHFFFAOYSA-N
MW613.72 g/mol
LogP10.46
Rot. Bonds5

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

1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline (PubChem CID 58322526) has the molecular formula C43H27N5 and a molecular weight of 613.72 g/mol. Its IUPAC name is 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline
PubChem CID58322526
Molecular FormulaC43H27N5
Molecular Weight613.72 g/mol
Exact Mass613.23
IUPAC Name1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline
SMILESc1ccc2cc(-c3nc(-c4ccc(-c5nccc6ccccc56)cc4)nc(-c4ccc(-c5nccc6ccccc56)cc4)n3)ccc2c1
InChIInChI=1S/C43H27N5/c1-2-10-35-27-36(22-13-28(35)7-1)43-47-41(33-18-14-31(15-19-33)39-37-11-5-3-8-29(37)23-25-44-39)46-42(48-43)34-20-16-32(17-21-34)40-38-12-6-4-9-30(38)24-26-45-40/h1-27H
InChIKeyLKEUGEASYGZTIY-UHFFFAOYSA-N
XLogP10.46
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The IUPAC name of 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline (CID 58322526) is 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline.
What is the SMILES notation for 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The canonical SMILES for 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline is c1ccc2cc(-c3nc(-c4ccc(-c5nccc6ccccc56)cc4)nc(-c4ccc(-c5nccc6ccccc56)cc4)n3)ccc2c1.
What is the InChIKey of 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The InChIKey is LKEUGEASYGZTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N5/c1-2-10-35-27-36(22-13-28(35)7-1)43-47-41(33-18-14-31(15-19-33)39-37-11-5-3-8-29(37)23-25-44-39)46-42(48-43)34-20-16-32(17-21-34)40-38-12-6-4-9-30(38)24-26-45-40/h1-27H.
What are the key properties of 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline?
1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline has a molecular weight of 613.72 g/mol, XLogP of 10.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline is sourced from PubChem (CID 58322526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).