N-(3-bromo-5-tert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylaniline

C48H50BrN — CID 171607316

IUPACN-(3-bromo-5-tert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylaniline
SMILESCC(C)(C)c1cc(Br)cc(N(c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)c2c(-c3ccccc3)cccc2-c2ccccc2)c1
InChIInChI=1S/C48H50BrN/c1-46(2,3)37-27-36(28-38(29-37)47(4,5)6)33-23-25-41(26-24-33)50(42-31-39(48(7,8)9)30-40(49)32-42)45-43(34-17-12-10-13-18-34)21-16-22-44(45)35-19-14-11-15-20-35/h10-32H,1-9H3
InChIKeyAYDNDTMVSSBGEV-UHFFFAOYSA-N
MW720.84 g/mol
LogP14.81
Rot. Bonds6

About N-(3-bromo-5-tert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylaniline

N-(3-bromo-5-tert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylaniline (PubChem CID 171607316) has the molecular formula C48H50BrN and a molecular weight of 720.84 g/mol. Its IUPAC name is N-(3-bromo-5-tert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylaniline.

Molecular Properties

Compound NameN-(3-bromo-5-tert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylaniline
PubChem CID171607316
Molecular FormulaC48H50BrN
Molecular Weight720.84 g/mol
Exact Mass719.31
IUPAC NameN-(3-bromo-5-tert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylaniline
SMILESCC(C)(C)c1cc(Br)cc(N(c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)c2c(-c3ccccc3)cccc2-c2ccccc2)c1
InChIInChI=1S/C48H50BrN/c1-46(2,3)37-27-36(28-38(29-37)47(4,5)6)33-23-25-41(26-24-33)50(42-31-39(48(7,8)9)30-40(49)32-42)45-43(34-17-12-10-13-18-34)21-16-22-44(45)35-19-14-11-15-20-35/h10-32H,1-9H3
InChIKeyAYDNDTMVSSBGEV-UHFFFAOYSA-N
XLogP14.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.84
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-(3-bromo-5-tert-butylphenyl)-N-(4-bromophenyl)-2,4-diphenylaniline
CID 170413315
N-(3-bromo-5-tert-butylphenyl)-2,4-diphenyl-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 177067483
3-bromo-5-tert-butyl-N,N-diphenylaniline
CID 164760129
[3-tert-butyl-5-(N-(2,6-diphenylphenyl)-4-phenylanilino)phenyl]-phenylmethanone
CID 169076927
2-(3,5-ditert-butylphenyl)-N-[3-[3-[3-(N-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]anilino)-5-phenylphenyl]sulfanylphenyl]sulfanyl-5-phenylphenyl]-N,6-diphenylaniline
CID 170902222
1-N,3-N-bis(2,6-diphenylphenyl)-1-N,3-N,5-N,5-N-tetrakis(4-phenylphenyl)benzene-1,3,5-triamine
CID 164813761
5-tert-butyl-1-N,3-N-bis[4-(3,5-diphenylphenyl)-3,5-diphenylphenyl]-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 171445880
2,6-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 90132236
1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N-(4-bromophenyl)-5-tert-butyl-3-N-(3-chlorophenyl)benzene-1,3-diamine
CID 176873695
N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 170304806
2-N,6-N-bis(3-bromo-5-tert-butylphenyl)-2-N,6-N-diphenylpyridine-2,6-diamine
CID 156680691
N,2,4,6-tetraphenyl-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 174254099

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-tert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylaniline?
The IUPAC name of N-(3-bromo-5-tert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylaniline (CID 171607316) is N-(3-bromo-5-tert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylaniline.
What is the SMILES notation for N-(3-bromo-5-tert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylaniline?
The canonical SMILES for N-(3-bromo-5-tert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylaniline is CC(C)(C)c1cc(Br)cc(N(c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)c2c(-c3ccccc3)cccc2-c2ccccc2)c1.
What is the InChIKey of N-(3-bromo-5-tert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylaniline?
The InChIKey is AYDNDTMVSSBGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50BrN/c1-46(2,3)37-27-36(28-38(29-37)47(4,5)6)33-23-25-41(26-24-33)50(42-31-39(48(7,8)9)30-40(49)32-42)45-43(34-17-12-10-13-18-34)21-16-22-44(45)35-19-14-11-15-20-35/h10-32H,1-9H3.
What are the key properties of N-(3-bromo-5-tert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylaniline?
N-(3-bromo-5-tert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylaniline has a molecular weight of 720.84 g/mol, XLogP of 14.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-tert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylaniline is sourced from PubChem (CID 171607316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).