1-N,3-N-bis(1-benzofuran-3-yl)-2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-(trifluoromethoxy)benzene-1,3-diamine

C43H38BrF3N2O3 — CID 159575896

About 1-N,3-N-bis(1-benzofuran-3-yl)-2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-(trifluoromethoxy)benzene-1,3-diamine

1-N,3-N-bis(1-benzofuran-3-yl)-2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-(trifluoromethoxy)benzene-1,3-diamine (PubChem CID 159575896) has the molecular formula C43H38BrF3N2O3 and a molecular weight of 767.69 g/mol. Its IUPAC name is 1-N,3-N-bis(1-benzofuran-3-yl)-2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-(trifluoromethoxy)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,3-N-bis(1-benzofuran-3-yl)-2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-(trifluoromethoxy)benzene-1,3-diamine
• PubChem CID: 159575896
• Molecular Formula: C43H38BrF3N2O3
• Molecular Weight: 767.69 g/mol
• Exact Mass: 766.20
• IUPAC Name: 1-N,3-N-bis(1-benzofuran-3-yl)-2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-(trifluoromethoxy)benzene-1,3-diamine
• SMILES: CC(C)(C)c1ccc(N(c2cc(OC(F)(F)F)cc(N(c3ccc(C(C)(C)C)cc3)c3coc4ccccc34)c2Br)c2coc3ccccc23)cc1
• InChI: InChI=1S/C43H38BrF3N2O3/c1-41(2,3)27-15-19-29(20-16-27)48(36-25-50-38-13-9-7-11-32(36)38)34-23-31(52-43(45,46)47)24-35(40(34)44)49(30-21-17-28(18-22-30)42(4,5)6)37-26-51-39-14-10-8-12-33(37)39/h7-26H,1-6H3
• InChIKey: MBQVMXXUSTZQST-UHFFFAOYSA-N
• XLogP: 14.37
• TPSA: 41.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.69
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(1-benzofuran-3-yl)-2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-(trifluoromethoxy)benzene-1,3-diamine?

The IUPAC name of 1-N,3-N-bis(1-benzofuran-3-yl)-2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-(trifluoromethoxy)benzene-1,3-diamine (CID 159575896) is 1-N,3-N-bis(1-benzofuran-3-yl)-2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-(trifluoromethoxy)benzene-1,3-diamine.

What is the SMILES notation for 1-N,3-N-bis(1-benzofuran-3-yl)-2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-(trifluoromethoxy)benzene-1,3-diamine?

The canonical SMILES for 1-N,3-N-bis(1-benzofuran-3-yl)-2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-(trifluoromethoxy)benzene-1,3-diamine is CC(C)(C)c1ccc(N(c2cc(OC(F)(F)F)cc(N(c3ccc(C(C)(C)C)cc3)c3coc4ccccc34)c2Br)c2coc3ccccc23)cc1.

What is the InChIKey of 1-N,3-N-bis(1-benzofuran-3-yl)-2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-(trifluoromethoxy)benzene-1,3-diamine?

The InChIKey is MBQVMXXUSTZQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38BrF3N2O3/c1-41(2,3)27-15-19-29(20-16-27)48(36-25-50-38-13-9-7-11-32(36)38)34-23-31(52-43(45,46)47)24-35(40(34)44)49(30-21-17-28(18-22-30)42(4,5)6)37-26-51-39-14-10-8-12-33(37)39/h7-26H,1-6H3.

What are the key properties of 1-N,3-N-bis(1-benzofuran-3-yl)-2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-(trifluoromethoxy)benzene-1,3-diamine?

1-N,3-N-bis(1-benzofuran-3-yl)-2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-(trifluoromethoxy)benzene-1,3-diamine has a molecular weight of 767.69 g/mol, XLogP of 14.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis(1-benzofuran-3-yl)-2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-(trifluoromethoxy)benzene-1,3-diamine is sourced from PubChem (CID 159575896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).