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

C72H48N4 — CID 140786256

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

3-[3-[4-[3-(3,5-diphenylphenyl)-5-phenylphenyl]-6-[3-phenyl-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline (PubChem CID 140786256) has the molecular formula C72H48N4 and a molecular weight of 969.20 g/mol. Its IUPAC name is 3-[3-[4-[3-(3,5-diphenylphenyl)-5-phenylphenyl]-6-[3-phenyl-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline.

Molecular Properties

• Compound Name: 3-[3-[4-[3-(3,5-diphenylphenyl)-5-phenylphenyl]-6-[3-phenyl-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline
• PubChem CID: 140786256
• Molecular Formula: C72H48N4
• Molecular Weight: 969.20 g/mol
• Exact Mass: 968.39
• IUPAC Name: 3-[3-[4-[3-(3,5-diphenylphenyl)-5-phenylphenyl]-6-[3-phenyl-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline
• SMILES: c1ccc(-c2cccc(-c3cc(-c4ccccc4)cc(-c4nc(-c5cc(-c6ccccc6)cc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c5)nc(-c5cccc(-c6cc7ccccc7cn6)c5)n4)c3)c2)cc1
• InChI: InChI=1S/C72H48N4/c1-6-20-49(21-7-1)54-32-18-33-55(36-54)64-39-62(52-26-12-4-13-27-52)43-67(45-64)71-74-70(58-35-19-34-57(37-58)69-47-56-30-16-17-31-59(56)48-73-69)75-72(76-71)68-44-63(53-28-14-5-15-29-53)42-66(46-68)65-40-60(50-22-8-2-9-23-50)38-61(41-65)51-24-10-3-11-25-51/h1-48H
• InChIKey: XOVCRLCCEXJMAP-UHFFFAOYSA-N
• XLogP: 18.76
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.20
LogP ≤ 5	18.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-(3,5-diphenylphenyl)-5-phenylphenyl]-6-[3-phenyl-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline?

The IUPAC name of 3-[3-[4-[3-(3,5-diphenylphenyl)-5-phenylphenyl]-6-[3-phenyl-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline (CID 140786256) is 3-[3-[4-[3-(3,5-diphenylphenyl)-5-phenylphenyl]-6-[3-phenyl-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline.

What is the SMILES notation for 3-[3-[4-[3-(3,5-diphenylphenyl)-5-phenylphenyl]-6-[3-phenyl-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline?

The canonical SMILES for 3-[3-[4-[3-(3,5-diphenylphenyl)-5-phenylphenyl]-6-[3-phenyl-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline is c1ccc(-c2cccc(-c3cc(-c4ccccc4)cc(-c4nc(-c5cc(-c6ccccc6)cc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c5)nc(-c5cccc(-c6cc7ccccc7cn6)c5)n4)c3)c2)cc1.

What is the InChIKey of 3-[3-[4-[3-(3,5-diphenylphenyl)-5-phenylphenyl]-6-[3-phenyl-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline?

The InChIKey is XOVCRLCCEXJMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H48N4/c1-6-20-49(21-7-1)54-32-18-33-55(36-54)64-39-62(52-26-12-4-13-27-52)43-67(45-64)71-74-70(58-35-19-34-57(37-58)69-47-56-30-16-17-31-59(56)48-73-69)75-72(76-71)68-44-63(53-28-14-5-15-29-53)42-66(46-68)65-40-60(50-22-8-2-9-23-50)38-61(41-65)51-24-10-3-11-25-51/h1-48H.

What are the key properties of 3-[3-[4-[3-(3,5-diphenylphenyl)-5-phenylphenyl]-6-[3-phenyl-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline?

3-[3-[4-[3-(3,5-diphenylphenyl)-5-phenylphenyl]-6-[3-phenyl-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline has a molecular weight of 969.20 g/mol, XLogP of 18.76, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[3-(3,5-diphenylphenyl)-5-phenylphenyl]-6-[3-phenyl-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline is sourced from PubChem (CID 140786256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).