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

C49H31N5 — CID 58322527

IUPAC1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
SMILESc1ccc2c(-c3ccc(-c4nc(-c5ccc(-c6nccc7ccccc67)cc5)nc(-c5ccc(-c6nccc7ccccc67)cc5)n4)cc3)cccc2c1
InChIInChI=1S/C49H31N5/c1-4-12-41-32(8-1)11-7-15-42(41)35-16-22-38(23-17-35)47-52-48(39-24-18-36(19-25-39)45-43-13-5-2-9-33(43)28-30-50-45)54-49(53-47)40-26-20-37(21-27-40)46-44-14-6-3-10-34(44)29-31-51-46/h1-31H
InChIKeyXMTGYEDMZZETFS-UHFFFAOYSA-N
MW689.82 g/mol
LogP12.12
Rot. Bonds6

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

1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline (PubChem CID 58322527) has the molecular formula C49H31N5 and a molecular weight of 689.82 g/mol. Its IUPAC name is 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
PubChem CID58322527
Molecular FormulaC49H31N5
Molecular Weight689.82 g/mol
Exact Mass689.26
IUPAC Name1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
SMILESc1ccc2c(-c3ccc(-c4nc(-c5ccc(-c6nccc7ccccc67)cc5)nc(-c5ccc(-c6nccc7ccccc67)cc5)n4)cc3)cccc2c1
InChIInChI=1S/C49H31N5/c1-4-12-41-32(8-1)11-7-15-42(41)35-16-22-38(23-17-35)47-52-48(39-24-18-36(19-25-39)45-43-13-5-2-9-33(43)28-30-50-45)54-49(53-47)40-26-20-37(21-27-40)46-44-14-6-3-10-34(44)29-31-51-46/h1-31H
InChIKeyXMTGYEDMZZETFS-UHFFFAOYSA-N
XLogP12.12
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.82
LogP ≤ 512.12
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-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The IUPAC name of 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline (CID 58322527) is 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline.
What is the SMILES notation for 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The canonical SMILES for 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline is c1ccc2c(-c3ccc(-c4nc(-c5ccc(-c6nccc7ccccc67)cc5)nc(-c5ccc(-c6nccc7ccccc67)cc5)n4)cc3)cccc2c1.
What is the InChIKey of 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The InChIKey is XMTGYEDMZZETFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5/c1-4-12-41-32(8-1)11-7-15-42(41)35-16-22-38(23-17-35)47-52-48(39-24-18-36(19-25-39)45-43-13-5-2-9-33(43)28-30-50-45)54-49(53-47)40-26-20-37(21-27-40)46-44-14-6-3-10-34(44)29-31-51-46/h1-31H.
What are the key properties of 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?
1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline has a molecular weight of 689.82 g/mol, XLogP of 12.12, 6 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-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline is sourced from PubChem (CID 58322527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).