4-[3-bromo-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline

C47H31BrN4 — CID 142497331

IUPAC4-[3-bromo-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline
SMILESBrc1cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(-c2nc(-c3ccc4ccccc4c3)nc(-c3ccc4ccccc4c3)n2)c1
InChIInChI=1S/C47H31BrN4/c48-41-30-39(34-23-25-44(26-24-34)52(42-15-3-1-4-16-42)43-17-5-2-6-18-43)29-40(31-41)47-50-45(37-21-19-32-11-7-9-13-35(32)27-37)49-46(51-47)38-22-20-33-12-8-10-14-36(33)28-38/h1-31H
InChIKeyRYSHXONCEXHFAY-UHFFFAOYSA-N
MW731.70 g/mol
LogP13.08
Rot. Bonds7

About 4-[3-bromo-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline

4-[3-bromo-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline (PubChem CID 142497331) has the molecular formula C47H31BrN4 and a molecular weight of 731.70 g/mol. Its IUPAC name is 4-[3-bromo-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[3-bromo-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline
PubChem CID142497331
Molecular FormulaC47H31BrN4
Molecular Weight731.70 g/mol
Exact Mass730.17
IUPAC Name4-[3-bromo-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline
SMILESBrc1cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(-c2nc(-c3ccc4ccccc4c3)nc(-c3ccc4ccccc4c3)n2)c1
InChIInChI=1S/C47H31BrN4/c48-41-30-39(34-23-25-44(26-24-34)52(42-15-3-1-4-16-42)43-17-5-2-6-18-43)29-40(31-41)47-50-45(37-21-19-32-11-7-9-13-35(32)27-37)49-46(51-47)38-22-20-33-12-8-10-14-36(33)28-38/h1-31H
InChIKeyRYSHXONCEXHFAY-UHFFFAOYSA-N
XLogP13.08
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.70
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-N-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-4,6-diphenyl-1,3,5-triazin-2-amine
CID 89727491
N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2,3,4-trifluoro-N-phenylaniline
CID 90224319
N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2-fluoro-N,4,6-triphenylaniline
CID 90224320
N-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-N-(4-fluorophenyl)-4,6-diphenyl-1,3,5-triazin-2-amine
CID 90336215
N-[6-(9,10-dinaphthalen-1-ylanthracen-2-yl)naphthalen-2-yl]-N-(4-fluorophenyl)-4,6-diphenyl-1,3,5-triazin-2-amine
CID 90336243
2-[4-[2-(4-bromophenyl)-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;10,10-dimethyl-9H-anthracene;10-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-9,9-dimethylacridine
CID 158434656
benzylbenzene;2-[4-[2-(4-bromophenyl)-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]-N,N-diphenylaniline
CID 160450730
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(4-fluorophenyl)-N-(4-phenylphenyl)fluoranthen-8-amine
CID 172112787
4-[(E)-2-[4-[4,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]ethenyl]-N,N-diphenylaniline
CID 102416901
N,N-diphenyl-4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)aniline
CID 168331914
4-(10-Bromo-anthracen-9-yl)-2,6-diphenyl-pyrimidine
CID 23088537
4-(10-Bromoanthracen-9-yl)-6-naphthalen-1-yl-2-phenylpyrimidine
CID 23088561

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[3-bromo-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline (CID 142497331) is 4-[3-bromo-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[3-bromo-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[3-bromo-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline is Brc1cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(-c2nc(-c3ccc4ccccc4c3)nc(-c3ccc4ccccc4c3)n2)c1.
What is the InChIKey of 4-[3-bromo-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline?
The InChIKey is RYSHXONCEXHFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31BrN4/c48-41-30-39(34-23-25-44(26-24-34)52(42-15-3-1-4-16-42)43-17-5-2-6-18-43)29-40(31-41)47-50-45(37-21-19-32-11-7-9-13-35(32)27-37)49-46(51-47)38-22-20-33-12-8-10-14-36(33)28-38/h1-31H.
What are the key properties of 4-[3-bromo-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline?
4-[3-bromo-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline has a molecular weight of 731.70 g/mol, XLogP of 13.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 142497331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).