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

C42H45BrCl2N2 — CID 170723522

IUPAC2-bromo-5-tert-butyl-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)benzene-1,3-diamine
SMILESCC(C)(C)c1cccc(N(c2ccc(Cl)cc2)c2cc(C(C)(C)C)cc(N(c3ccc(Cl)cc3)c3cccc(C(C)(C)C)c3)c2Br)c1
InChIInChI=1S/C42H45BrCl2N2/c1-40(2,3)28-12-10-14-35(24-28)46(33-20-16-31(44)17-21-33)37-26-30(42(7,8)9)27-38(39(37)43)47(34-22-18-32(45)19-23-34)36-15-11-13-29(25-36)41(4,5)6/h10-27H,1-9H3
InChIKeyPMLLRDQCMJCPMX-UHFFFAOYSA-N
MW728.65 g/mol
LogP14.59
Rot. Bonds6

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

2-bromo-5-tert-butyl-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)benzene-1,3-diamine (PubChem CID 170723522) has the molecular formula C42H45BrCl2N2 and a molecular weight of 728.65 g/mol. Its IUPAC name is 2-bromo-5-tert-butyl-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name2-bromo-5-tert-butyl-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)benzene-1,3-diamine
PubChem CID170723522
Molecular FormulaC42H45BrCl2N2
Molecular Weight728.65 g/mol
Exact Mass726.21
IUPAC Name2-bromo-5-tert-butyl-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)benzene-1,3-diamine
SMILESCC(C)(C)c1cccc(N(c2ccc(Cl)cc2)c2cc(C(C)(C)C)cc(N(c3ccc(Cl)cc3)c3cccc(C(C)(C)C)c3)c2Br)c1
InChIInChI=1S/C42H45BrCl2N2/c1-40(2,3)28-12-10-14-35(24-28)46(33-20-16-31(44)17-21-33)37-26-30(42(7,8)9)27-38(39(37)43)47(34-22-18-32(45)19-23-34)36-15-11-13-29(25-36)41(4,5)6/h10-27H,1-9H3
InChIKeyPMLLRDQCMJCPMX-UHFFFAOYSA-N
XLogP14.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.65
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-bromo-5-tert-butyl-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)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

2-bromo-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)-5-methylbenzene-1,3-diamine
CID 170723435
2-bromo-N-(2-bromo-4-tert-butylphenyl)-5-tert-butyl-N-(4-chlorophenyl)-3-methylaniline
CID 170723459
1-N,3-N-bis(3-tert-butylphenyl)-2-chloro-1-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine
CID 162423416
2-bromo-5-tert-butyl-3-N,3-N-bis(4-tert-butylphenyl)-1-N-[3-(N-phenylanilino)phenyl]benzene-1,3-diamine
CID 167515729
3-N-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-3-N-(3-tert-butylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 162423473
1-N,1-N,3-N-tris(3-tert-butylphenyl)-3-N-[1-(3-tert-butylphenyl)-1-phenylethyl]-2-chloro-5-methylbenzene-1,3-diamine
CID 155119955
2-bromo-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-3-N,3-N-bis(4-tert-butylphenyl)benzene-1,3-diamine;propane
CID 167515767
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
1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine
CID 142084157
CID 168993959
CID 168993959
3-tert-butyl-N-(4-methylphenyl)-N-(4-phenylphenyl)aniline
CID 176854873
3-N-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
CID 169041454

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-tert-butyl-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)benzene-1,3-diamine?
The IUPAC name of 2-bromo-5-tert-butyl-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)benzene-1,3-diamine (CID 170723522) is 2-bromo-5-tert-butyl-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)benzene-1,3-diamine.
What is the SMILES notation for 2-bromo-5-tert-butyl-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)benzene-1,3-diamine?
The canonical SMILES for 2-bromo-5-tert-butyl-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)benzene-1,3-diamine is CC(C)(C)c1cccc(N(c2ccc(Cl)cc2)c2cc(C(C)(C)C)cc(N(c3ccc(Cl)cc3)c3cccc(C(C)(C)C)c3)c2Br)c1.
What is the InChIKey of 2-bromo-5-tert-butyl-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)benzene-1,3-diamine?
The InChIKey is PMLLRDQCMJCPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45BrCl2N2/c1-40(2,3)28-12-10-14-35(24-28)46(33-20-16-31(44)17-21-33)37-26-30(42(7,8)9)27-38(39(37)43)47(34-22-18-32(45)19-23-34)36-15-11-13-29(25-36)41(4,5)6/h10-27H,1-9H3.
What are the key properties of 2-bromo-5-tert-butyl-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)benzene-1,3-diamine?
2-bromo-5-tert-butyl-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)benzene-1,3-diamine has a molecular weight of 728.65 g/mol, XLogP of 14.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-tert-butyl-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)benzene-1,3-diamine is sourced from PubChem (CID 170723522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).