1-N-[5-bromo-2-(2,4,6-trimethylphenyl)phenyl]-3,5-ditert-butyl-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine

C38H47BrN2 — CID 176781916

IUPAC1-N-[5-bromo-2-(2,4,6-trimethylphenyl)phenyl]-3,5-ditert-butyl-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine
SMILESCc1cc(C)c(Nc2c(Nc3cc(Br)ccc3-c3c(C)cc(C)cc3C)cc(C(C)(C)C)cc2C(C)(C)C)c(C)c1
InChIInChI=1S/C38H47BrN2/c1-22-15-24(3)34(25(4)16-22)30-14-13-29(39)21-32(30)40-33-20-28(37(7,8)9)19-31(38(10,11)12)36(33)41-35-26(5)17-23(2)18-27(35)6/h13-21,40-41H,1-12H3
InChIKeyRWOLIERNWXYRTP-UHFFFAOYSA-N
MW611.71 g/mol
LogP12.05
Rot. Bonds5

About 1-N-[5-bromo-2-(2,4,6-trimethylphenyl)phenyl]-3,5-ditert-butyl-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine

1-N-[5-bromo-2-(2,4,6-trimethylphenyl)phenyl]-3,5-ditert-butyl-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine (PubChem CID 176781916) has the molecular formula C38H47BrN2 and a molecular weight of 611.71 g/mol. Its IUPAC name is 1-N-[5-bromo-2-(2,4,6-trimethylphenyl)phenyl]-3,5-ditert-butyl-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[5-bromo-2-(2,4,6-trimethylphenyl)phenyl]-3,5-ditert-butyl-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine
PubChem CID176781916
Molecular FormulaC38H47BrN2
Molecular Weight611.71 g/mol
Exact Mass610.29
IUPAC Name1-N-[5-bromo-2-(2,4,6-trimethylphenyl)phenyl]-3,5-ditert-butyl-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine
SMILESCc1cc(C)c(Nc2c(Nc3cc(Br)ccc3-c3c(C)cc(C)cc3C)cc(C(C)(C)C)cc2C(C)(C)C)c(C)c1
InChIInChI=1S/C38H47BrN2/c1-22-15-24(3)34(25(4)16-22)30-14-13-29(39)21-32(30)40-33-20-28(37(7,8)9)19-31(38(10,11)12)36(33)41-35-26(5)17-23(2)18-27(35)6/h13-21,40-41H,1-12H3
InChIKeyRWOLIERNWXYRTP-UHFFFAOYSA-N
XLogP12.05
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.71
LogP ≤ 512.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-butyl-N-(4-tert-butylphenyl)-2,6-dimethylaniline
CID 146643062
[4-tert-butyl-2,6-bis(2,4,6-trimethylphenyl)phenyl]phosphane
CID 134984575
N-(4-bromo-2-nitrophenyl)-2,4,6-trimethylaniline
CID 63462521
1-N-(3-bromophenyl)-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine
CID 176782493
N-bis(2,4,6-tritert-butylanilino)gallanyl-2,4,6-tritert-butylaniline
CID 16709454
2,7-dibromo-9,10-bis(2,4,6-trimethylphenyl)anthracene
CID 122211762
2,4,6-tritert-butylaniline;2,4,6-trimethylaniline
CID 67732973
4-bromo-2-N-(2,4-dimethylphenyl)benzene-1,2-diamine
CID 65343203
4-bromo-N-(2,4,6-trimethylphenyl)thiophen-3-amine
CID 101490319
N-[4-[4-(4-bromo-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-(4-bromophenyl)-2,4,6-trimethylaniline
CID 71105866
N-(4-tert-butylphenyl)-2,3,5-trimethylaniline
CID 166974485
4-bromo-1-N-(4-bromo-2,6-dimethylphenyl)benzene-1,2-diamine
CID 65467148

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-bromo-2-(2,4,6-trimethylphenyl)phenyl]-3,5-ditert-butyl-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine?
The IUPAC name of 1-N-[5-bromo-2-(2,4,6-trimethylphenyl)phenyl]-3,5-ditert-butyl-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine (CID 176781916) is 1-N-[5-bromo-2-(2,4,6-trimethylphenyl)phenyl]-3,5-ditert-butyl-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-[5-bromo-2-(2,4,6-trimethylphenyl)phenyl]-3,5-ditert-butyl-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-[5-bromo-2-(2,4,6-trimethylphenyl)phenyl]-3,5-ditert-butyl-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine is Cc1cc(C)c(Nc2c(Nc3cc(Br)ccc3-c3c(C)cc(C)cc3C)cc(C(C)(C)C)cc2C(C)(C)C)c(C)c1.
What is the InChIKey of 1-N-[5-bromo-2-(2,4,6-trimethylphenyl)phenyl]-3,5-ditert-butyl-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine?
The InChIKey is RWOLIERNWXYRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47BrN2/c1-22-15-24(3)34(25(4)16-22)30-14-13-29(39)21-32(30)40-33-20-28(37(7,8)9)19-31(38(10,11)12)36(33)41-35-26(5)17-23(2)18-27(35)6/h13-21,40-41H,1-12H3.
What are the key properties of 1-N-[5-bromo-2-(2,4,6-trimethylphenyl)phenyl]-3,5-ditert-butyl-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine?
1-N-[5-bromo-2-(2,4,6-trimethylphenyl)phenyl]-3,5-ditert-butyl-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine has a molecular weight of 611.71 g/mol, XLogP of 12.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-bromo-2-(2,4,6-trimethylphenyl)phenyl]-3,5-ditert-butyl-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 176781916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).