5'-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]

C61H38N4 — CID 168855115

About 5'-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]

5'-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline] (PubChem CID 168855115) has the molecular formula C61H38N4 and a molecular weight of 827.00 g/mol. Its IUPAC name is 5'-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline].

Molecular Properties

• Compound Name: 5'-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]
• PubChem CID: 168855115
• Molecular Formula: C61H38N4
• Molecular Weight: 827.00 g/mol
• Exact Mass: 826.31
• IUPAC Name: 5'-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc(-c6nc7c(c8ccccc68)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5)c4)c3)n2)cc1
• InChI: InChI=1S/C61H38N4/c1-3-17-41(18-4-1)58-63-59(42-19-5-2-6-20-42)65-60(64-58)46-24-16-23-45(38-46)44-22-15-21-43(37-44)39-33-35-40(36-34-39)56-50-28-8-7-27-49(50)55-57(62-56)51-29-11-14-32-54(51)61(55)52-30-12-9-25-47(52)48-26-10-13-31-53(48)61/h1-38H
• InChIKey: IQEUOENBWJAJPM-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.00
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5'-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]?

The IUPAC name of 5'-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline] (CID 168855115) is 5'-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline].

What is the SMILES notation for 5'-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]?

The canonical SMILES for 5'-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline] is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc(-c6nc7c(c8ccccc68)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5)c4)c3)n2)cc1.

What is the InChIKey of 5'-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]?

The InChIKey is IQEUOENBWJAJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N4/c1-3-17-41(18-4-1)58-63-59(42-19-5-2-6-20-42)65-60(64-58)46-24-16-23-45(38-46)44-22-15-21-43(37-44)39-33-35-40(36-34-39)56-50-28-8-7-27-49(50)55-57(62-56)51-29-11-14-32-54(51)61(55)52-30-12-9-25-47(52)48-26-10-13-31-53(48)61/h1-38H.

What are the key properties of 5'-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]?

5'-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline] has a molecular weight of 827.00 g/mol, XLogP of 14.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline] is sourced from PubChem (CID 168855115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).