11-(2-methylphenyl)-5-phenyl-N,N,8,20-tetrakis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine

C79H56BN3 — CID 174017038

About 11-(2-methylphenyl)-5-phenyl-N,N,8,20-tetrakis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine

11-(2-methylphenyl)-5-phenyl-N,N,8,20-tetrakis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine (PubChem CID 174017038) has the molecular formula C79H56BN3 and a molecular weight of 1058.15 g/mol. Its IUPAC name is 11-(2-methylphenyl)-5-phenyl-N,N,8,20-tetrakis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine.

Molecular Properties

• Compound Name: 11-(2-methylphenyl)-5-phenyl-N,N,8,20-tetrakis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine
• PubChem CID: 174017038
• Molecular Formula: C79H56BN3
• Molecular Weight: 1058.15 g/mol
• Exact Mass: 1057.46
• IUPAC Name: 11-(2-methylphenyl)-5-phenyl-N,N,8,20-tetrakis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine
• SMILES: Cc1ccccc1-c1cc2c3c(c1)N(c1cccc(-c4ccccc4)c1)c1cc(-c4ccccc4)ccc1B3N(c1cccc(-c3ccccc3)c1)c1cc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)ccc1-2
• InChI: InChI=1S/C79H56BN3/c1-55-23-17-18-42-72(55)66-51-74-73-45-44-70(81(67-38-19-34-61(47-67)56-24-7-2-8-25-56)68-39-20-35-62(48-68)57-26-9-3-10-27-57)54-76(73)83(71-41-22-37-64(50-71)59-30-13-5-14-31-59)80-75-46-43-65(60-32-15-6-16-33-60)52-77(75)82(78(53-66)79(74)80)69-40-21-36-63(49-69)58-28-11-4-12-29-58/h2-54H,1H3
• InChIKey: BBOSIKBTOOYFHN-UHFFFAOYSA-N
• XLogP: 20.17
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.15
LogP ≤ 5	20.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(2-methylphenyl)-5-phenyl-N,N,8,20-tetrakis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine?

The IUPAC name of 11-(2-methylphenyl)-5-phenyl-N,N,8,20-tetrakis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine (CID 174017038) is 11-(2-methylphenyl)-5-phenyl-N,N,8,20-tetrakis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine.

What is the SMILES notation for 11-(2-methylphenyl)-5-phenyl-N,N,8,20-tetrakis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine?

The canonical SMILES for 11-(2-methylphenyl)-5-phenyl-N,N,8,20-tetrakis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine is Cc1ccccc1-c1cc2c3c(c1)N(c1cccc(-c4ccccc4)c1)c1cc(-c4ccccc4)ccc1B3N(c1cccc(-c3ccccc3)c1)c1cc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)ccc1-2.

What is the InChIKey of 11-(2-methylphenyl)-5-phenyl-N,N,8,20-tetrakis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine?

The InChIKey is BBOSIKBTOOYFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H56BN3/c1-55-23-17-18-42-72(55)66-51-74-73-45-44-70(81(67-38-19-34-61(47-67)56-24-7-2-8-25-56)68-39-20-35-62(48-68)57-26-9-3-10-27-57)54-76(73)83(71-41-22-37-64(50-71)59-30-13-5-14-31-59)80-75-46-43-65(60-32-15-6-16-33-60)52-77(75)82(78(53-66)79(74)80)69-40-21-36-63(49-69)58-28-11-4-12-29-58/h2-54H,1H3.

What are the key properties of 11-(2-methylphenyl)-5-phenyl-N,N,8,20-tetrakis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine?

11-(2-methylphenyl)-5-phenyl-N,N,8,20-tetrakis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine has a molecular weight of 1058.15 g/mol, XLogP of 20.17, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2-methylphenyl)-5-phenyl-N,N,8,20-tetrakis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine is sourced from PubChem (CID 174017038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).