4-[2-[2-[4-(6-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline

C47H38N2O — CID 59228451

IUPAC4-[2-[2-[4-(6-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline
SMILESCCC(C)c1ccc2nc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)oc2c1
InChIInChI=1S/C47H38N2O/c1-3-33(2)37-28-31-45-46(32-37)50-47(48-45)36-24-22-34(23-25-36)41-18-10-12-20-43(41)44-21-13-11-19-42(44)35-26-29-40(30-27-35)49(38-14-6-4-7-15-38)39-16-8-5-9-17-39/h4-33H,3H2,1-2H3
InChIKeyHYGQLOXGGMSAEL-UHFFFAOYSA-N
MW646.83 g/mol
LogP13.48
Rot. Bonds9

About 4-[2-[2-[4-(6-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline

4-[2-[2-[4-(6-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline (PubChem CID 59228451) has the molecular formula C47H38N2O and a molecular weight of 646.83 g/mol. Its IUPAC name is 4-[2-[2-[4-(6-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[2-[2-[4-(6-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline
PubChem CID59228451
Molecular FormulaC47H38N2O
Molecular Weight646.83 g/mol
Exact Mass646.30
IUPAC Name4-[2-[2-[4-(6-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline
SMILESCCC(C)c1ccc2nc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)oc2c1
InChIInChI=1S/C47H38N2O/c1-3-33(2)37-28-31-45-46(32-37)50-47(48-45)36-24-22-34(23-25-36)41-18-10-12-20-43(41)44-21-13-11-19-42(44)35-26-29-40(30-27-35)49(38-14-6-4-7-15-38)39-16-8-5-9-17-39/h4-33H,3H2,1-2H3
InChIKeyHYGQLOXGGMSAEL-UHFFFAOYSA-N
XLogP13.48
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.83
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[2-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-methyl-N-phenylaniline
CID 143952795
4-[2-[2-[4-[6-(4-methylphenyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]phenyl]-N,N-diphenylaniline
CID 59228630
4-[2-[2-[4-(6-bromo-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline
CID 59228593
N-(3,4-diphenylphenyl)-2-[4-(N-(3,4-diphenylphenyl)anilino)phenyl]-N-phenyl-1,3-benzoxazol-6-amine
CID 158680796
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-bromo-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline
CID 59228619
N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-4-(2-methylpropyl)phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline
CID 91340095
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
4-[2-[2-[4-(7-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline
CID 59228382
N,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline
CID 163542114
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-(6-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[2-[2-[4-(6-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline (CID 59228451) is 4-[2-[2-[4-(6-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2-[2-[4-(6-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2-[2-[4-(6-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline is CCC(C)c1ccc2nc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)oc2c1.
What is the InChIKey of 4-[2-[2-[4-(6-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline?
The InChIKey is HYGQLOXGGMSAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38N2O/c1-3-33(2)37-28-31-45-46(32-37)50-47(48-45)36-24-22-34(23-25-36)41-18-10-12-20-43(41)44-21-13-11-19-42(44)35-26-29-40(30-27-35)49(38-14-6-4-7-15-38)39-16-8-5-9-17-39/h4-33H,3H2,1-2H3.
What are the key properties of 4-[2-[2-[4-(6-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline?
4-[2-[2-[4-(6-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline has a molecular weight of 646.83 g/mol, XLogP of 13.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-(6-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 59228451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).