2-[4-(2-bromo-9,9-diphenylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C46H30BrN3 — CID 155443380

IUPAC2-[4-(2-bromo-9,9-diphenylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESBrc1cc2c(cc1-c1ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc1)-c1ccccc1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H30BrN3/c47-42-30-41-39(37-23-13-14-24-40(37)46(41,35-19-9-3-10-20-35)36-21-11-4-12-22-36)29-38(42)31-25-27-34(28-26-31)45-49-43(32-15-5-1-6-16-32)48-44(50-45)33-17-7-2-8-18-33/h1-30H
InChIKeyCASUXZJOOWCGSS-UHFFFAOYSA-N
MW704.67 g/mol
LogP11.67
Rot. Bonds6

About 2-[4-(2-bromo-9,9-diphenylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-(2-bromo-9,9-diphenylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 155443380) has the molecular formula C46H30BrN3 and a molecular weight of 704.67 g/mol. Its IUPAC name is 2-[4-(2-bromo-9,9-diphenylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(2-bromo-9,9-diphenylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID155443380
Molecular FormulaC46H30BrN3
Molecular Weight704.67 g/mol
Exact Mass703.16
IUPAC Name2-[4-(2-bromo-9,9-diphenylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESBrc1cc2c(cc1-c1ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc1)-c1ccccc1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H30BrN3/c47-42-30-41-39(37-23-13-14-24-40(37)46(41,35-19-9-3-10-20-35)36-21-11-4-12-22-36)29-38(42)31-25-27-34(28-26-31)45-49-43(32-15-5-1-6-16-32)48-44(50-45)33-17-7-2-8-18-33/h1-30H
InChIKeyCASUXZJOOWCGSS-UHFFFAOYSA-N
XLogP11.67
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.67
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromo-9,9-diphenylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-(2-bromo-9,9-diphenylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 155443380) is 2-[4-(2-bromo-9,9-diphenylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(2-bromo-9,9-diphenylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-(2-bromo-9,9-diphenylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is Brc1cc2c(cc1-c1ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc1)-c1ccccc1C2(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[4-(2-bromo-9,9-diphenylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is CASUXZJOOWCGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30BrN3/c47-42-30-41-39(37-23-13-14-24-40(37)46(41,35-19-9-3-10-20-35)36-21-11-4-12-22-36)29-38(42)31-25-27-34(28-26-31)45-49-43(32-15-5-1-6-16-32)48-44(50-45)33-17-7-2-8-18-33/h1-30H.
What are the key properties of 2-[4-(2-bromo-9,9-diphenylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[4-(2-bromo-9,9-diphenylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 704.67 g/mol, XLogP of 11.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromo-9,9-diphenylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 155443380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).