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

C51H33N5 — CID 118582410

IUPAC4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5cncc6ccccc56)cc4)cc(-c4ccc(-c5cncc6ccccc56)cc4)c3)n2)cc1
InChIInChI=1S/C51H33N5/c1-3-11-38(12-4-1)49-54-50(39-13-5-2-6-14-39)56-51(55-49)44-28-42(34-19-23-36(24-20-34)47-32-52-30-40-15-7-9-17-45(40)47)27-43(29-44)35-21-25-37(26-22-35)48-33-53-31-41-16-8-10-18-46(41)48/h1-33H
InChIKeyRRFVMTXLSRAJOQ-UHFFFAOYSA-N
MW715.86 g/mol
LogP12.64
Rot. Bonds7

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

4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline (PubChem CID 118582410) has the molecular formula C51H33N5 and a molecular weight of 715.86 g/mol. Its IUPAC name is 4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline.

Molecular Properties

Compound Name4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline
PubChem CID118582410
Molecular FormulaC51H33N5
Molecular Weight715.86 g/mol
Exact Mass715.27
IUPAC Name4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5cncc6ccccc56)cc4)cc(-c4ccc(-c5cncc6ccccc56)cc4)c3)n2)cc1
InChIInChI=1S/C51H33N5/c1-3-11-38(12-4-1)49-54-50(39-13-5-2-6-14-39)56-51(55-49)44-28-42(34-19-23-36(24-20-34)47-32-52-30-40-15-7-9-17-45(40)47)27-43(29-44)35-21-25-37(26-22-35)48-33-53-31-41-16-8-10-18-46(41)48/h1-33H
InChIKeyRRFVMTXLSRAJOQ-UHFFFAOYSA-N
XLogP12.64
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.86
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline with MolForge

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Related Compounds

4-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline
CID 118582428
4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline
CID 165168443
CID 140795099
CID 140795099
4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline
CID 130265015
4-[4-[6-(3-naphthalen-1-ylphenyl)-2-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384409
4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477601
2-[3-[3-(4-naphthalen-1-ylphenyl)-5-(3-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121311645
4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477566
4-[4-[6-[3,5-bis(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]-2-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130264250
4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384370
2-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3,5-bis(4-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine;2-[3-[3-(3-naphthalen-1-ylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-(4-naphthalen-1-ylphenyl)-5-(3-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-(4-naphthalen-1-ylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 161312431
1-[4-(4-phenylnaphthalen-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline
CID 174287218

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline?
The IUPAC name of 4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline (CID 118582410) is 4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline.
What is the SMILES notation for 4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline?
The canonical SMILES for 4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5cncc6ccccc56)cc4)cc(-c4ccc(-c5cncc6ccccc56)cc4)c3)n2)cc1.
What is the InChIKey of 4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline?
The InChIKey is RRFVMTXLSRAJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N5/c1-3-11-38(12-4-1)49-54-50(39-13-5-2-6-14-39)56-51(55-49)44-28-42(34-19-23-36(24-20-34)47-32-52-30-40-15-7-9-17-45(40)47)27-43(29-44)35-21-25-37(26-22-35)48-33-53-31-41-16-8-10-18-46(41)48/h1-33H.
What are the key properties of 4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline?
4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline has a molecular weight of 715.86 g/mol, XLogP of 12.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline is sourced from PubChem (CID 118582410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).