5-tert-butyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-diamine;1,3-dibromo-5-tert-butylbenzene;methane;4-pyridin-2-ylaniline

C54H56Br2N6 — CID 158952865

About 5-tert-butyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-diamine;1,3-dibromo-5-tert-butylbenzene;methane;4-pyridin-2-ylaniline

5-tert-butyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-diamine;1,3-dibromo-5-tert-butylbenzene;methane;4-pyridin-2-ylaniline (PubChem CID 158952865) has the molecular formula C54H56Br2N6 and a molecular weight of 948.89 g/mol. Its IUPAC name is 5-tert-butyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-diamine;1,3-dibromo-5-tert-butylbenzene;methane;4-pyridin-2-ylaniline.

Molecular Properties

• Compound Name: 5-tert-butyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-diamine;1,3-dibromo-5-tert-butylbenzene;methane;4-pyridin-2-ylaniline
• PubChem CID: 158952865
• Molecular Formula: C54H56Br2N6
• Molecular Weight: 948.89 g/mol
• Exact Mass: 946.29
• IUPAC Name: 5-tert-butyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-diamine;1,3-dibromo-5-tert-butylbenzene;methane;4-pyridin-2-ylaniline
• SMILES: C.CC(C)(C)c1cc(Br)cc(Br)c1.CC(C)(C)c1cc(Nc2ccc(-c3ccccn3)cc2)cc(Nc2ccc(-c3ccccn3)cc2)c1.Nc1ccc(-c2ccccn2)cc1
• InChI: InChI=1S/C32H30N4.C11H10N2.C10H12Br2.CH4/c1-32(2,3)25-20-28(35-26-14-10-23(11-15-26)30-8-4-6-18-33-30)22-29(21-25)36-27-16-12-24(13-17-27)31-9-5-7-19-34-31;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-10(2,3)7-4-8(11)6-9(12)5-7;/h4-22,35-36H,1-3H3;1-8H,12H2;4-6H,1-3H3;1H4
• InChIKey: JLQNDUZLQUJKPT-UHFFFAOYSA-N
• XLogP: 16.07
• TPSA: 88.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.89
LogP ≤ 5	16.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-diamine;1,3-dibromo-5-tert-butylbenzene;methane;4-pyridin-2-ylaniline?

The IUPAC name of 5-tert-butyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-diamine;1,3-dibromo-5-tert-butylbenzene;methane;4-pyridin-2-ylaniline (CID 158952865) is 5-tert-butyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-diamine;1,3-dibromo-5-tert-butylbenzene;methane;4-pyridin-2-ylaniline.

What is the SMILES notation for 5-tert-butyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-diamine;1,3-dibromo-5-tert-butylbenzene;methane;4-pyridin-2-ylaniline?

The canonical SMILES for 5-tert-butyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-diamine;1,3-dibromo-5-tert-butylbenzene;methane;4-pyridin-2-ylaniline is C.CC(C)(C)c1cc(Br)cc(Br)c1.CC(C)(C)c1cc(Nc2ccc(-c3ccccn3)cc2)cc(Nc2ccc(-c3ccccn3)cc2)c1.Nc1ccc(-c2ccccn2)cc1.

What is the InChIKey of 5-tert-butyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-diamine;1,3-dibromo-5-tert-butylbenzene;methane;4-pyridin-2-ylaniline?

The InChIKey is JLQNDUZLQUJKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4.C11H10N2.C10H12Br2.CH4/c1-32(2,3)25-20-28(35-26-14-10-23(11-15-26)30-8-4-6-18-33-30)22-29(21-25)36-27-16-12-24(13-17-27)31-9-5-7-19-34-31;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-10(2,3)7-4-8(11)6-9(12)5-7;/h4-22,35-36H,1-3H3;1-8H,12H2;4-6H,1-3H3;1H4.

What are the key properties of 5-tert-butyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-diamine;1,3-dibromo-5-tert-butylbenzene;methane;4-pyridin-2-ylaniline?

5-tert-butyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-diamine;1,3-dibromo-5-tert-butylbenzene;methane;4-pyridin-2-ylaniline has a molecular weight of 948.89 g/mol, XLogP of 16.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-1-N,3-N-bis(4-pyridin-2-ylphenyl)benzene-1,3-diamine;1,3-dibromo-5-tert-butylbenzene;methane;4-pyridin-2-ylaniline is sourced from PubChem (CID 158952865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).