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

C39H39BrCl2N2 — CID 170723435

IUPAC2-bromo-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)-5-methylbenzene-1,3-diamine
SMILESCc1cc(N(c2ccc(Cl)cc2)c2cccc(C(C)(C)C)c2)c(Br)c(N(c2ccc(Cl)cc2)c2cccc(C(C)(C)C)c2)c1
InChIInChI=1S/C39H39BrCl2N2/c1-26-22-35(43(31-18-14-29(41)15-19-31)33-12-8-10-27(24-33)38(2,3)4)37(40)36(23-26)44(32-20-16-30(42)17-21-32)34-13-9-11-28(25-34)39(5,6)7/h8-25H,1-7H3
InChIKeyMSBIGVNLBNMXFN-UHFFFAOYSA-N
MW686.57 g/mol
LogP13.60
Rot. Bonds6

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

2-bromo-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)-5-methylbenzene-1,3-diamine (PubChem CID 170723435) has the molecular formula C39H39BrCl2N2 and a molecular weight of 686.57 g/mol. Its IUPAC name is 2-bromo-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)-5-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name2-bromo-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)-5-methylbenzene-1,3-diamine
PubChem CID170723435
Molecular FormulaC39H39BrCl2N2
Molecular Weight686.57 g/mol
Exact Mass684.17
IUPAC Name2-bromo-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)-5-methylbenzene-1,3-diamine
SMILESCc1cc(N(c2ccc(Cl)cc2)c2cccc(C(C)(C)C)c2)c(Br)c(N(c2ccc(Cl)cc2)c2cccc(C(C)(C)C)c2)c1
InChIInChI=1S/C39H39BrCl2N2/c1-26-22-35(43(31-18-14-29(41)15-19-31)33-12-8-10-27(24-33)38(2,3)4)37(40)36(23-26)44(32-20-16-30(42)17-21-32)34-13-9-11-28(25-34)39(5,6)7/h8-25H,1-7H3
InChIKeyMSBIGVNLBNMXFN-UHFFFAOYSA-N
XLogP13.60
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.57
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
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
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
3-N-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
CID 169041454
2-bromo-N-(2-bromo-4-tert-butylphenyl)-5-tert-butyl-N-(4-chlorophenyl)-3-methylaniline
CID 170723459
3-tert-butyl-N-(4-methylphenyl)-N-(4-phenylphenyl)aniline
CID 176854873
6-N-(3-tert-butylphenyl)-12-N-(3,5-dimethylphenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
CID 58599792
1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 161329962
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
N,N-bis[4-(4-chlorophenyl)phenyl]-3-methylaniline
CID 14669996
1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 167072947

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)-5-methylbenzene-1,3-diamine?
The IUPAC name of 2-bromo-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)-5-methylbenzene-1,3-diamine (CID 170723435) is 2-bromo-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)-5-methylbenzene-1,3-diamine.
What is the SMILES notation for 2-bromo-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)-5-methylbenzene-1,3-diamine?
The canonical SMILES for 2-bromo-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)-5-methylbenzene-1,3-diamine is Cc1cc(N(c2ccc(Cl)cc2)c2cccc(C(C)(C)C)c2)c(Br)c(N(c2ccc(Cl)cc2)c2cccc(C(C)(C)C)c2)c1.
What is the InChIKey of 2-bromo-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)-5-methylbenzene-1,3-diamine?
The InChIKey is MSBIGVNLBNMXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39BrCl2N2/c1-26-22-35(43(31-18-14-29(41)15-19-31)33-12-8-10-27(24-33)38(2,3)4)37(40)36(23-26)44(32-20-16-30(42)17-21-32)34-13-9-11-28(25-34)39(5,6)7/h8-25H,1-7H3.
What are the key properties of 2-bromo-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)-5-methylbenzene-1,3-diamine?
2-bromo-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)-5-methylbenzene-1,3-diamine has a molecular weight of 686.57 g/mol, XLogP of 13.60, 6 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(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)-5-methylbenzene-1,3-diamine is sourced from PubChem (CID 170723435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).