2-[3-(1-benzofuran-2-yl)-5-(4-tert-butyl-2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-N-[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5-tert-butyl-N-methyl-1-benzothiophen-3-amine

C61H57BN2O2S — CID 174150636

About 2-[3-(1-benzofuran-2-yl)-5-(4-tert-butyl-2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-N-[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5-tert-butyl-N-methyl-1-benzothiophen-3-amine

2-[3-(1-benzofuran-2-yl)-5-(4-tert-butyl-2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-N-[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5-tert-butyl-N-methyl-1-benzothiophen-3-amine (PubChem CID 174150636) has the molecular formula C61H57BN2O2S and a molecular weight of 893.02 g/mol. Its IUPAC name is 2-[3-(1-benzofuran-2-yl)-5-(4-tert-butyl-2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-N-[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5-tert-butyl-N-methyl-1-benzothiophen-3-amine.

Molecular Properties

• Compound Name: 2-[3-(1-benzofuran-2-yl)-5-(4-tert-butyl-2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-N-[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5-tert-butyl-N-methyl-1-benzothiophen-3-amine
• PubChem CID: 174150636
• Molecular Formula: C61H57BN2O2S
• Molecular Weight: 893.02 g/mol
• Exact Mass: 892.42
• IUPAC Name: 2-[3-(1-benzofuran-2-yl)-5-(4-tert-butyl-2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-N-[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5-tert-butyl-N-methyl-1-benzothiophen-3-amine
• SMILES: Cc1cc(-c2coc3ccccc23)cc(C)c1N(C)c1c(B2c3ccccc3N(c3c(C)cc(C(C)(C)C)cc3C)c3cc(-c4cc5ccccc5o4)ccc32)sc2ccc(C(C)(C)C)cc12
• InChI: InChI=1S/C61H57BN2O2S/c1-36-28-42(47-35-65-53-23-17-13-19-45(47)53)29-37(2)56(36)63(11)58-46-34-43(60(5,6)7)25-27-55(46)67-59(58)62-48-20-14-15-21-50(48)64(57-38(3)30-44(31-39(57)4)61(8,9)10)51-32-41(24-26-49(51)62)54-33-40-18-12-16-22-52(40)66-54/h12-35H,1-11H3
• InChIKey: ZXQJJTWYSVNWJV-UHFFFAOYSA-N
• XLogP: 15.62
• TPSA: 32.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.02
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzofuran-2-yl)-5-(4-tert-butyl-2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-N-[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5-tert-butyl-N-methyl-1-benzothiophen-3-amine?

The IUPAC name of 2-[3-(1-benzofuran-2-yl)-5-(4-tert-butyl-2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-N-[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5-tert-butyl-N-methyl-1-benzothiophen-3-amine (CID 174150636) is 2-[3-(1-benzofuran-2-yl)-5-(4-tert-butyl-2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-N-[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5-tert-butyl-N-methyl-1-benzothiophen-3-amine.

What is the SMILES notation for 2-[3-(1-benzofuran-2-yl)-5-(4-tert-butyl-2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-N-[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5-tert-butyl-N-methyl-1-benzothiophen-3-amine?

The canonical SMILES for 2-[3-(1-benzofuran-2-yl)-5-(4-tert-butyl-2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-N-[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5-tert-butyl-N-methyl-1-benzothiophen-3-amine is Cc1cc(-c2coc3ccccc23)cc(C)c1N(C)c1c(B2c3ccccc3N(c3c(C)cc(C(C)(C)C)cc3C)c3cc(-c4cc5ccccc5o4)ccc32)sc2ccc(C(C)(C)C)cc12.

What is the InChIKey of 2-[3-(1-benzofuran-2-yl)-5-(4-tert-butyl-2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-N-[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5-tert-butyl-N-methyl-1-benzothiophen-3-amine?

The InChIKey is ZXQJJTWYSVNWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H57BN2O2S/c1-36-28-42(47-35-65-53-23-17-13-19-45(47)53)29-37(2)56(36)63(11)58-46-34-43(60(5,6)7)25-27-55(46)67-59(58)62-48-20-14-15-21-50(48)64(57-38(3)30-44(31-39(57)4)61(8,9)10)51-32-41(24-26-49(51)62)54-33-40-18-12-16-22-52(40)66-54/h12-35H,1-11H3.

What are the key properties of 2-[3-(1-benzofuran-2-yl)-5-(4-tert-butyl-2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-N-[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5-tert-butyl-N-methyl-1-benzothiophen-3-amine?

2-[3-(1-benzofuran-2-yl)-5-(4-tert-butyl-2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-N-[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5-tert-butyl-N-methyl-1-benzothiophen-3-amine has a molecular weight of 893.02 g/mol, XLogP of 15.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1-benzofuran-2-yl)-5-(4-tert-butyl-2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-N-[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5-tert-butyl-N-methyl-1-benzothiophen-3-amine is sourced from PubChem (CID 174150636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).