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

C43H29BrN2O — CID 59228619

IUPAC4-[2-[2-[4-(5-bromo-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline
SMILESBrc1ccc2oc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)nc2c1
InChIInChI=1S/C43H29BrN2O/c44-33-25-28-42-41(29-33)45-43(47-42)32-21-19-30(20-22-32)37-15-7-9-17-39(37)40-18-10-8-16-38(40)31-23-26-36(27-24-31)46(34-11-3-1-4-12-34)35-13-5-2-6-14-35/h1-29H
InChIKeyADOMLLFLHICYOT-UHFFFAOYSA-N
MW669.62 g/mol
LogP12.73
Rot. Bonds7

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

4-[2-[2-[4-(5-bromo-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline (PubChem CID 59228619) has the molecular formula C43H29BrN2O and a molecular weight of 669.62 g/mol. Its IUPAC name is 4-[2-[2-[4-(5-bromo-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[2-[2-[4-(5-bromo-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline
PubChem CID59228619
Molecular FormulaC43H29BrN2O
Molecular Weight669.62 g/mol
Exact Mass668.15
IUPAC Name4-[2-[2-[4-(5-bromo-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline
SMILESBrc1ccc2oc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)nc2c1
InChIInChI=1S/C43H29BrN2O/c44-33-25-28-42-41(29-33)45-43(47-42)32-21-19-30(20-22-32)37-15-7-9-17-39(37)40-18-10-8-16-38(40)31-23-26-36(27-24-31)46(34-11-3-1-4-12-34)35-13-5-2-6-14-35/h1-29H
InChIKeyADOMLLFLHICYOT-UHFFFAOYSA-N
XLogP12.73
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.62
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[2-[4-(6-bromo-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline
CID 59228593
N-phenyl-N-(4-phenylphenyl)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]-1,3-benzoxazol-5-amine
CID 153395125
4-[2-[2-[4-[6-(4-methylphenyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]phenyl]-N,N-diphenylaniline
CID 59228630
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
N-(3,4-diphenylphenyl)-2-[4-(N-(3,4-diphenylphenyl)anilino)phenyl]-N-phenyl-1,3-benzoxazol-6-amine
CID 158680796
4-[2-[2-[4-(7-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline
CID 59228382
N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline
CID 59228567
4-[2-[2-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-methyl-N-phenylaniline
CID 143952795
2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-N-[4-(2-phenyl-1,3-benzoxazol-5-yl)phenyl]-1,3-benzoxazol-6-amine
CID 163575240
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 155402925
4-[2-[2-[4-(6-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline
CID 59228451
N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[2-[2-[4-(5-propyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]aniline
CID 91406823

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-(5-bromo-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[2-[2-[4-(5-bromo-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline (CID 59228619) is 4-[2-[2-[4-(5-bromo-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2-[2-[4-(5-bromo-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2-[2-[4-(5-bromo-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline is Brc1ccc2oc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)nc2c1.
What is the InChIKey of 4-[2-[2-[4-(5-bromo-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline?
The InChIKey is ADOMLLFLHICYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29BrN2O/c44-33-25-28-42-41(29-33)45-43(47-42)32-21-19-30(20-22-32)37-15-7-9-17-39(37)40-18-10-8-16-38(40)31-23-26-36(27-24-31)46(34-11-3-1-4-12-34)35-13-5-2-6-14-35/h1-29H.
What are the key properties of 4-[2-[2-[4-(5-bromo-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline?
4-[2-[2-[4-(5-bromo-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline has a molecular weight of 669.62 g/mol, XLogP of 12.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-(5-bromo-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 59228619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).