12-N-(1-benzofuran-2-yl)-7,8,16,17-tetramethyl-5-N,5-N,12-N,19-N,19-N-pentakis-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine

C64H48BN5O — CID 170936465

About 12-N-(1-benzofuran-2-yl)-7,8,16,17-tetramethyl-5-N,5-N,12-N,19-N,19-N-pentakis-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine

12-N-(1-benzofuran-2-yl)-7,8,16,17-tetramethyl-5-N,5-N,12-N,19-N,19-N-pentakis-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine (PubChem CID 170936465) has the molecular formula C64H48BN5O and a molecular weight of 913.93 g/mol. Its IUPAC name is 12-N-(1-benzofuran-2-yl)-7,8,16,17-tetramethyl-5-N,5-N,12-N,19-N,19-N-pentakis-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine.

Molecular Properties

• Compound Name: 12-N-(1-benzofuran-2-yl)-7,8,16,17-tetramethyl-5-N,5-N,12-N,19-N,19-N-pentakis-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine
• PubChem CID: 170936465
• Molecular Formula: C64H48BN5O
• Molecular Weight: 913.93 g/mol
• Exact Mass: 913.40
• IUPAC Name: 12-N-(1-benzofuran-2-yl)-7,8,16,17-tetramethyl-5-N,5-N,12-N,19-N,19-N-pentakis-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine
• SMILES: Cc1c(C)n2c3c(ccc(N(c4ccccc4)c4ccccc4)c13)B1c3c-2cc(N(c2ccccc2)c2cc4ccccc4o2)cc3-n2c(C)c(C)c3c(N(c4ccccc4)c4ccccc4)ccc1c32
• InChI: InChI=1S/C64H48BN5O/c1-41-43(3)66-56-39-51(70(50-31-18-9-19-32-50)59-38-45-22-20-21-33-58(45)71-59)40-57-62(56)65(52-34-36-54(60(41)63(52)66)68(46-23-10-5-11-24-46)47-25-12-6-13-26-47)53-35-37-55(61-42(2)44(4)67(57)64(53)61)69(48-27-14-7-15-28-48)49-29-16-8-17-30-49/h5-40H,1-4H3
• InChIKey: HZXIGTQWUCIDAQ-UHFFFAOYSA-N
• XLogP: 15.11
• TPSA: 32.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.93
LogP ≤ 5	15.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-N-(1-benzofuran-2-yl)-7,8,16,17-tetramethyl-5-N,5-N,12-N,19-N,19-N-pentakis-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine?

The IUPAC name of 12-N-(1-benzofuran-2-yl)-7,8,16,17-tetramethyl-5-N,5-N,12-N,19-N,19-N-pentakis-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine (CID 170936465) is 12-N-(1-benzofuran-2-yl)-7,8,16,17-tetramethyl-5-N,5-N,12-N,19-N,19-N-pentakis-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine.

What is the SMILES notation for 12-N-(1-benzofuran-2-yl)-7,8,16,17-tetramethyl-5-N,5-N,12-N,19-N,19-N-pentakis-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine?

The canonical SMILES for 12-N-(1-benzofuran-2-yl)-7,8,16,17-tetramethyl-5-N,5-N,12-N,19-N,19-N-pentakis-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine is Cc1c(C)n2c3c(ccc(N(c4ccccc4)c4ccccc4)c13)B1c3c-2cc(N(c2ccccc2)c2cc4ccccc4o2)cc3-n2c(C)c(C)c3c(N(c4ccccc4)c4ccccc4)ccc1c32.

What is the InChIKey of 12-N-(1-benzofuran-2-yl)-7,8,16,17-tetramethyl-5-N,5-N,12-N,19-N,19-N-pentakis-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine?

The InChIKey is HZXIGTQWUCIDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48BN5O/c1-41-43(3)66-56-39-51(70(50-31-18-9-19-32-50)59-38-45-22-20-21-33-58(45)71-59)40-57-62(56)65(52-34-36-54(60(41)63(52)66)68(46-23-10-5-11-24-46)47-25-12-6-13-26-47)53-35-37-55(61-42(2)44(4)67(57)64(53)61)69(48-27-14-7-15-28-48)49-29-16-8-17-30-49/h5-40H,1-4H3.

What are the key properties of 12-N-(1-benzofuran-2-yl)-7,8,16,17-tetramethyl-5-N,5-N,12-N,19-N,19-N-pentakis-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine?

12-N-(1-benzofuran-2-yl)-7,8,16,17-tetramethyl-5-N,5-N,12-N,19-N,19-N-pentakis-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine has a molecular weight of 913.93 g/mol, XLogP of 15.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N-(1-benzofuran-2-yl)-7,8,16,17-tetramethyl-5-N,5-N,12-N,19-N,19-N-pentakis-phenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine is sourced from PubChem (CID 170936465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).