3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]

C52H31BrN4 — CID 118613533

About 3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]

3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] (PubChem CID 118613533) has the molecular formula C52H31BrN4 and a molecular weight of 791.75 g/mol. Its IUPAC name is 3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole].

Molecular Properties

• Compound Name: 3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
• PubChem CID: 118613533
• Molecular Formula: C52H31BrN4
• Molecular Weight: 791.75 g/mol
• Exact Mass: 790.17
• IUPAC Name: 3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
• SMILES: Brc1ccc2c(c1)c1ccc3c(c1n2-c1cccc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)c1)-c1ccccc1C31c2ccccc2-c2ccccc21
• InChI: InChI=1S/C52H31BrN4/c53-35-26-29-46-41(31-35)39-27-28-45-47(40-22-9-12-25-44(40)52(45)42-23-10-7-20-37(42)38-21-8-11-24-43(38)52)48(39)57(46)36-19-13-18-34(30-36)51-55-49(32-14-3-1-4-15-32)54-50(56-51)33-16-5-2-6-17-33/h1-31H
• InChIKey: KEDSXVMOZLVHMJ-UHFFFAOYSA-N
• XLogP: 13.08
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.75
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?

The IUPAC name of 3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] (CID 118613533) is 3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole].

What is the SMILES notation for 3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?

The canonical SMILES for 3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] is Brc1ccc2c(c1)c1ccc3c(c1n2-c1cccc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)c1)-c1ccccc1C31c2ccccc2-c2ccccc21.

What is the InChIKey of 3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?

The InChIKey is KEDSXVMOZLVHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31BrN4/c53-35-26-29-46-41(31-35)39-27-28-45-47(40-22-9-12-25-44(40)52(45)42-23-10-7-20-37(42)38-21-8-11-24-43(38)52)48(39)57(46)36-19-13-18-34(30-36)51-55-49(32-14-3-1-4-15-32)54-50(56-51)33-16-5-2-6-17-33/h1-31H.

What are the key properties of 3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?

3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] has a molecular weight of 791.75 g/mol, XLogP of 13.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] is sourced from PubChem (CID 118613533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).