2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-methyl-1-N,3-N-bis(2-phenylphenyl)benzene-1,3-diamine

C51H49BrN2 — CID 154973153

IUPAC2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-methyl-1-N,3-N-bis(2-phenylphenyl)benzene-1,3-diamine
SMILESCc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccccc2-c2ccccc2)c(Br)c(N(c2ccc(C(C)(C)C)cc2)c2ccccc2-c2ccccc2)c1
InChIInChI=1S/C51H49BrN2/c1-36-34-47(53(41-30-26-39(27-31-41)50(2,3)4)45-24-16-14-22-43(45)37-18-10-8-11-19-37)49(52)48(35-36)54(42-32-28-40(29-33-42)51(5,6)7)46-25-17-15-23-44(46)38-20-12-9-13-21-38/h8-35H,1-7H3
InChIKeyYYEOKVXGGICFHV-UHFFFAOYSA-N
MW769.87 g/mol
LogP15.63
Rot. Bonds8

About 2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-methyl-1-N,3-N-bis(2-phenylphenyl)benzene-1,3-diamine

2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-methyl-1-N,3-N-bis(2-phenylphenyl)benzene-1,3-diamine (PubChem CID 154973153) has the molecular formula C51H49BrN2 and a molecular weight of 769.87 g/mol. Its IUPAC name is 2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-methyl-1-N,3-N-bis(2-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-methyl-1-N,3-N-bis(2-phenylphenyl)benzene-1,3-diamine
PubChem CID154973153
Molecular FormulaC51H49BrN2
Molecular Weight769.87 g/mol
Exact Mass768.31
IUPAC Name2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-methyl-1-N,3-N-bis(2-phenylphenyl)benzene-1,3-diamine
SMILESCc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccccc2-c2ccccc2)c(Br)c(N(c2ccc(C(C)(C)C)cc2)c2ccccc2-c2ccccc2)c1
InChIInChI=1S/C51H49BrN2/c1-36-34-47(53(41-30-26-39(27-31-41)50(2,3)4)45-24-16-14-22-43(45)37-18-10-8-11-19-37)49(52)48(35-36)54(42-32-28-40(29-33-42)51(5,6)7)46-25-17-15-23-44(46)38-20-12-9-13-21-38/h8-35H,1-7H3
InChIKeyYYEOKVXGGICFHV-UHFFFAOYSA-N
XLogP15.63
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.87
LogP ≤ 515.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-methyl-1-N,3-N-bis(2-phenylphenyl)benzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-tert-butylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170288466
N-(4-tert-butylphenyl)-N-[4-[2,3-dimethyl-3-(3-phenylphenyl)butan-2-yl]phenyl]-2-phenylaniline
CID 134313575
N-(4-tert-butylphenyl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 164529165
2-(4-tert-butylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)aniline
CID 170288786
N-[4-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)-2-phenylaniline
CID 155198907
5-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)-N-(2,6-diphenylphenyl)anilino]phenyl]-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 166011294
N-(4-tert-butyl-2-phenylphenyl)-2,3-dichloro-5-methyl-N-[4-(2-phenylpropan-2-yl)phenyl]aniline
CID 155119953
3-N-(2-tert-butyl-1-benzothiophen-5-yl)-1-N,1-N-bis(4-tert-butylphenyl)-3-N-[2-(4-tert-butylphenyl)phenyl]-2-chloro-5-methylbenzene-1,3-diamine
CID 146478280
16-(4-tert-butylphenyl)-N-phenyl-N-(2-phenylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032691
N-[4-[3,5-bis[4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenyl]phenyl]-2-phenyl-N-(2-phenylphenyl)aniline
CID 87182000
N,N-bis(4-tert-butylphenyl)-4-methyl-3-phenylaniline
CID 139326805
2-N,6-N-bis(4-tert-butylphenyl)-2-N,6-N-bis(4-methylphenyl)-4,8-diphenylnaphthalene-2,6-diamine
CID 121383915

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-methyl-1-N,3-N-bis(2-phenylphenyl)benzene-1,3-diamine?
The IUPAC name of 2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-methyl-1-N,3-N-bis(2-phenylphenyl)benzene-1,3-diamine (CID 154973153) is 2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-methyl-1-N,3-N-bis(2-phenylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-methyl-1-N,3-N-bis(2-phenylphenyl)benzene-1,3-diamine?
The canonical SMILES for 2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-methyl-1-N,3-N-bis(2-phenylphenyl)benzene-1,3-diamine is Cc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccccc2-c2ccccc2)c(Br)c(N(c2ccc(C(C)(C)C)cc2)c2ccccc2-c2ccccc2)c1.
What is the InChIKey of 2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-methyl-1-N,3-N-bis(2-phenylphenyl)benzene-1,3-diamine?
The InChIKey is YYEOKVXGGICFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49BrN2/c1-36-34-47(53(41-30-26-39(27-31-41)50(2,3)4)45-24-16-14-22-43(45)37-18-10-8-11-19-37)49(52)48(35-36)54(42-32-28-40(29-33-42)51(5,6)7)46-25-17-15-23-44(46)38-20-12-9-13-21-38/h8-35H,1-7H3.
What are the key properties of 2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-methyl-1-N,3-N-bis(2-phenylphenyl)benzene-1,3-diamine?
2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-methyl-1-N,3-N-bis(2-phenylphenyl)benzene-1,3-diamine has a molecular weight of 769.87 g/mol, XLogP of 15.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-methyl-1-N,3-N-bis(2-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 154973153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).