5-[4-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]isoquinoline

C59H42N4 — CID 146549976

About 5-[4-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]isoquinoline

5-[4-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]isoquinoline (PubChem CID 146549976) has the molecular formula C59H42N4 and a molecular weight of 807.01 g/mol. Its IUPAC name is 5-[4-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]isoquinoline.

Molecular Properties

• Compound Name: 5-[4-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]isoquinoline
• PubChem CID: 146549976
• Molecular Formula: C59H42N4
• Molecular Weight: 807.01 g/mol
• Exact Mass: 806.34
• IUPAC Name: 5-[4-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]isoquinoline
• SMILES: C=Cc1c(/C=C\C)nc(-c2ccccc2)c2cccc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)n5)cc4)cc3)c12
• InChI: InChI=1S/C59H42N4/c1-3-18-54-51(4-2)55-52(27-17-28-53(55)56(60-54)45-23-13-7-14-24-45)44-33-29-42(30-34-44)43-31-35-47(36-32-43)58-61-57(46-25-15-8-16-26-46)62-59(63-58)50-38-48(40-19-9-5-10-20-40)37-49(39-50)41-21-11-6-12-22-41/h3-39H,2H2,1H3/b18-3-
• InChIKey: XNTIGMGXCORXKZ-ZUWFHJRGSA-N
• XLogP: 15.43
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.01
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[4-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]isoquinoline (CID 146549976) is 5-[4-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]isoquinoline.

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

The canonical SMILES for 5-[4-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]isoquinoline is C=Cc1c(/C=C\C)nc(-c2ccccc2)c2cccc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)n5)cc4)cc3)c12.

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

The InChIKey is XNTIGMGXCORXKZ-ZUWFHJRGSA-N. The full InChI is InChI=1S/C59H42N4/c1-3-18-54-51(4-2)55-52(27-17-28-53(55)56(60-54)45-23-13-7-14-24-45)44-33-29-42(30-34-44)43-31-35-47(36-32-43)58-61-57(46-25-15-8-16-26-46)62-59(63-58)50-38-48(40-19-9-5-10-20-40)37-49(39-50)41-21-11-6-12-22-41/h3-39H,2H2,1H3/b18-3-.

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

5-[4-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]isoquinoline has a molecular weight of 807.01 g/mol, XLogP of 15.43, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]isoquinoline is sourced from PubChem (CID 146549976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).