6-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-1-methylisoquinoline

C31H24N4 — CID 130181078

IUPAC6-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-1-methylisoquinoline
SMILESCc1nccc2cc(-c3ccc(C4=NC(c5ccccc5)N=C(c5ccccc5)N4)cc3)ccc12
InChIInChI=1S/C31H24N4/c1-21-28-17-16-26(20-27(28)18-19-32-21)22-12-14-25(15-13-22)31-34-29(23-8-4-2-5-9-23)33-30(35-31)24-10-6-3-7-11-24/h2-20,29H,1H3,(H,33,34,35)
InChIKeyJPNSQMDBBPIFNG-UHFFFAOYSA-N
MW452.56 g/mol
LogP6.71
Rot. Bonds4

About 6-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-1-methylisoquinoline

6-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-1-methylisoquinoline (PubChem CID 130181078) has the molecular formula C31H24N4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 6-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-1-methylisoquinoline.

Molecular Properties

Compound Name6-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-1-methylisoquinoline
PubChem CID130181078
Molecular FormulaC31H24N4
Molecular Weight452.56 g/mol
Exact Mass452.20
IUPAC Name6-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-1-methylisoquinoline
SMILESCc1nccc2cc(-c3ccc(C4=NC(c5ccccc5)N=C(c5ccccc5)N4)cc3)ccc12
InChIInChI=1S/C31H24N4/c1-21-28-17-16-26(20-27(28)18-19-32-21)22-12-14-25(15-13-22)31-34-29(23-8-4-2-5-9-23)33-30(35-31)24-10-6-3-7-11-24/h2-20,29H,1H3,(H,33,34,35)
InChIKeyJPNSQMDBBPIFNG-UHFFFAOYSA-N
XLogP6.71
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-1-methylisoquinoline?
The IUPAC name of 6-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-1-methylisoquinoline (CID 130181078) is 6-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-1-methylisoquinoline.
What is the SMILES notation for 6-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-1-methylisoquinoline?
The canonical SMILES for 6-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-1-methylisoquinoline is Cc1nccc2cc(-c3ccc(C4=NC(c5ccccc5)N=C(c5ccccc5)N4)cc3)ccc12.
What is the InChIKey of 6-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-1-methylisoquinoline?
The InChIKey is JPNSQMDBBPIFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4/c1-21-28-17-16-26(20-27(28)18-19-32-21)22-12-14-25(15-13-22)31-34-29(23-8-4-2-5-9-23)33-30(35-31)24-10-6-3-7-11-24/h2-20,29H,1H3,(H,33,34,35).
What are the key properties of 6-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-1-methylisoquinoline?
6-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-1-methylisoquinoline has a molecular weight of 452.56 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-1-methylisoquinoline is sourced from PubChem (CID 130181078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).