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

C48H32N4 — CID 140786417

IUPAC1-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
SMILESc1ccc(-c2ccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cccc(-c5nccc6ccccc56)c4)n3)cc2)cc1
InChIInChI=1S/C48H32N4/c1-4-13-33(14-5-1)36-23-25-38(26-24-36)46-50-47(40-21-12-20-39(29-40)45-44-22-11-10-19-37(44)27-28-49-45)52-48(51-46)43-31-41(34-15-6-2-7-16-34)30-42(32-43)35-17-8-3-9-18-35/h1-32H
InChIKeyKUFISBABSACHSM-UHFFFAOYSA-N
MW664.81 g/mol
LogP12.09
Rot. Bonds7

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

1-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline (PubChem CID 140786417) has the molecular formula C48H32N4 and a molecular weight of 664.81 g/mol. Its IUPAC name is 1-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name1-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
PubChem CID140786417
Molecular FormulaC48H32N4
Molecular Weight664.81 g/mol
Exact Mass664.26
IUPAC Name1-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
SMILESc1ccc(-c2ccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cccc(-c5nccc6ccccc56)c4)n3)cc2)cc1
InChIInChI=1S/C48H32N4/c1-4-13-33(14-5-1)36-23-25-38(26-24-36)46-50-47(40-21-12-20-39(29-40)45-44-22-11-10-19-37(44)27-28-49-45)52-48(51-46)43-31-41(34-15-6-2-7-16-34)30-42(32-43)35-17-8-3-9-18-35/h1-32H
InChIKeyKUFISBABSACHSM-UHFFFAOYSA-N
XLogP12.09
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The IUPAC name of 1-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline (CID 140786417) is 1-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline.
What is the SMILES notation for 1-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The canonical SMILES for 1-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline is c1ccc(-c2ccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cccc(-c5nccc6ccccc56)c4)n3)cc2)cc1.
What is the InChIKey of 1-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The InChIKey is KUFISBABSACHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4/c1-4-13-33(14-5-1)36-23-25-38(26-24-36)46-50-47(40-21-12-20-39(29-40)45-44-22-11-10-19-37(44)27-28-49-45)52-48(51-46)43-31-41(34-15-6-2-7-16-34)30-42(32-43)35-17-8-3-9-18-35/h1-32H.
What are the key properties of 1-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?
1-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline has a molecular weight of 664.81 g/mol, XLogP of 12.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline is sourced from PubChem (CID 140786417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).