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

C62H39N3 — CID 168855074

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

5'-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline] (PubChem CID 168855074) has the molecular formula C62H39N3 and a molecular weight of 826.01 g/mol. Its IUPAC name is 5'-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline].

Molecular Properties

• Compound Name: 5'-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]
• PubChem CID: 168855074
• Molecular Formula: C62H39N3
• Molecular Weight: 826.01 g/mol
• Exact Mass: 825.31
• IUPAC Name: 5'-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc(-c6nc7c(c8ccccc68)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5)c4)c3)n2)cc1
• InChI: InChI=1S/C62H39N3/c1-3-17-41(18-4-1)56-39-57(42-19-5-2-6-20-42)64-61(63-56)47-24-16-23-46(38-47)45-22-15-21-44(37-45)40-33-35-43(36-34-40)59-51-28-8-7-27-50(51)58-60(65-59)52-29-11-14-32-55(52)62(58)53-30-12-9-25-48(53)49-26-10-13-31-54(49)62/h1-39H
• InChIKey: BRXAWLRJMAZINT-UHFFFAOYSA-N
• XLogP: 15.37
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.01
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 5'-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline] (CID 168855074) is 5'-[4-[3-[3-(4,6-diphenylpyrimidin-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-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]?

The canonical SMILES for 5'-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline] is c1ccc(-c2cc(-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-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]?

The InChIKey is BRXAWLRJMAZINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39N3/c1-3-17-41(18-4-1)56-39-57(42-19-5-2-6-20-42)64-61(63-56)47-24-16-23-46(38-47)45-22-15-21-44(37-45)40-33-35-43(36-34-40)59-51-28-8-7-27-50(51)58-60(65-59)52-29-11-14-32-55(52)62(58)53-30-12-9-25-48(53)49-26-10-13-31-54(49)62/h1-39H.

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

5'-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline] has a molecular weight of 826.01 g/mol, XLogP of 15.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline] is sourced from PubChem (CID 168855074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).