3-N-[3-(1-benzofuran-2-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methyl-3-N-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,3-diamine

C55H51ClN2O3 — CID 171422667

About 3-N-[3-(1-benzofuran-2-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methyl-3-N-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,3-diamine

3-N-[3-(1-benzofuran-2-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methyl-3-N-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,3-diamine (PubChem CID 171422667) has the molecular formula C55H51ClN2O3 and a molecular weight of 823.48 g/mol. Its IUPAC name is 3-N-[3-(1-benzofuran-2-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methyl-3-N-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-[3-(1-benzofuran-2-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methyl-3-N-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,3-diamine
• PubChem CID: 171422667
• Molecular Formula: C55H51ClN2O3
• Molecular Weight: 823.48 g/mol
• Exact Mass: 822.36
• IUPAC Name: 3-N-[3-(1-benzofuran-2-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methyl-3-N-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,3-diamine
• SMILES: Cc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2cccc(-c3cc4ccccc4o3)c2)c2cc3c(cc2-c2ccccc2)OCCO3)c1
• InChI: InChI=1S/C55H51ClN2O3/c1-36-30-47(57(42-24-20-40(21-25-42)54(2,3)4)43-26-22-41(23-27-43)55(5,6)7)53(56)48(31-36)58(44-18-13-17-38(32-44)50-33-39-16-11-12-19-49(39)61-50)46-35-52-51(59-28-29-60-52)34-45(46)37-14-9-8-10-15-37/h8-27,30-35H,28-29H2,1-7H3
• InChIKey: XKYPZIZGPGUONQ-UHFFFAOYSA-N
• XLogP: 16.03
• TPSA: 38.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.48
LogP ≤ 5	16.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(1-benzofuran-2-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methyl-3-N-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,3-diamine?

The IUPAC name of 3-N-[3-(1-benzofuran-2-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methyl-3-N-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,3-diamine (CID 171422667) is 3-N-[3-(1-benzofuran-2-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methyl-3-N-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,3-diamine.

What is the SMILES notation for 3-N-[3-(1-benzofuran-2-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methyl-3-N-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,3-diamine?

The canonical SMILES for 3-N-[3-(1-benzofuran-2-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methyl-3-N-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,3-diamine is Cc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2cccc(-c3cc4ccccc4o3)c2)c2cc3c(cc2-c2ccccc2)OCCO3)c1.

What is the InChIKey of 3-N-[3-(1-benzofuran-2-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methyl-3-N-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,3-diamine?

The InChIKey is XKYPZIZGPGUONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51ClN2O3/c1-36-30-47(57(42-24-20-40(21-25-42)54(2,3)4)43-26-22-41(23-27-43)55(5,6)7)53(56)48(31-36)58(44-18-13-17-38(32-44)50-33-39-16-11-12-19-49(39)61-50)46-35-52-51(59-28-29-60-52)34-45(46)37-14-9-8-10-15-37/h8-27,30-35H,28-29H2,1-7H3.

What are the key properties of 3-N-[3-(1-benzofuran-2-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methyl-3-N-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,3-diamine?

3-N-[3-(1-benzofuran-2-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methyl-3-N-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,3-diamine has a molecular weight of 823.48 g/mol, XLogP of 16.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[3-(1-benzofuran-2-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methyl-3-N-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,3-diamine is sourced from PubChem (CID 171422667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).