8,8,12,16,16-pentamethyl-4-N,4-N,20-N,20-N,7,17-hexakis-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),10,12,14(23),18(24),19,21-nonaene-4,20-diamine

C61H51BN6 — CID 171418500

About 8,8,12,16,16-pentamethyl-4-N,4-N,20-N,20-N,7,17-hexakis-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),10,12,14(23),18(24),19,21-nonaene-4,20-diamine

8,8,12,16,16-pentamethyl-4-N,4-N,20-N,20-N,7,17-hexakis-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),10,12,14(23),18(24),19,21-nonaene-4,20-diamine (PubChem CID 171418500) has the molecular formula C61H51BN6 and a molecular weight of 878.93 g/mol. Its IUPAC name is 8,8,12,16,16-pentamethyl-4-N,4-N,20-N,20-N,7,17-hexakis-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),10,12,14(23),18(24),19,21-nonaene-4,20-diamine.

Molecular Properties

• Compound Name: 8,8,12,16,16-pentamethyl-4-N,4-N,20-N,20-N,7,17-hexakis-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),10,12,14(23),18(24),19,21-nonaene-4,20-diamine
• PubChem CID: 171418500
• Molecular Formula: C61H51BN6
• Molecular Weight: 878.93 g/mol
• Exact Mass: 878.43
• IUPAC Name: 8,8,12,16,16-pentamethyl-4-N,4-N,20-N,20-N,7,17-hexakis-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),10,12,14(23),18(24),19,21-nonaene-4,20-diamine
• SMILES: Cc1cc2c3c(c1)N1c4c(cc(N(c5ccccc5)c5ccccc5)cc4N(c4ccccc4)C1(C)C)B3c1cc(N(c3ccccc3)c3ccccc3)cc3c1N2C(C)(C)N3c1ccccc1
• InChI: InChI=1S/C61H51BN6/c1-42-36-53-57-54(37-42)68-59-52(39-50(41-56(59)66(61(68,4)5)48-34-22-11-23-35-48)64(45-28-16-8-17-29-45)46-30-18-9-19-31-46)62(57)51-38-49(63(43-24-12-6-13-25-43)44-26-14-7-15-27-44)40-55-58(51)67(53)60(2,3)65(55)47-32-20-10-21-33-47/h6-41H,1-5H3
• InChIKey: QBXUVALRGSXLIF-UHFFFAOYSA-N
• XLogP: 14.13
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.93
LogP ≤ 5	14.13
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 8,8,12,16,16-pentamethyl-4-N,4-N,20-N,20-N,7,17-hexakis-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),10,12,14(23),18(24),19,21-nonaene-4,20-diamine?

The IUPAC name of 8,8,12,16,16-pentamethyl-4-N,4-N,20-N,20-N,7,17-hexakis-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),10,12,14(23),18(24),19,21-nonaene-4,20-diamine (CID 171418500) is 8,8,12,16,16-pentamethyl-4-N,4-N,20-N,20-N,7,17-hexakis-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),10,12,14(23),18(24),19,21-nonaene-4,20-diamine.

What is the SMILES notation for 8,8,12,16,16-pentamethyl-4-N,4-N,20-N,20-N,7,17-hexakis-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),10,12,14(23),18(24),19,21-nonaene-4,20-diamine?

The canonical SMILES for 8,8,12,16,16-pentamethyl-4-N,4-N,20-N,20-N,7,17-hexakis-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),10,12,14(23),18(24),19,21-nonaene-4,20-diamine is Cc1cc2c3c(c1)N1c4c(cc(N(c5ccccc5)c5ccccc5)cc4N(c4ccccc4)C1(C)C)B3c1cc(N(c3ccccc3)c3ccccc3)cc3c1N2C(C)(C)N3c1ccccc1.

What is the InChIKey of 8,8,12,16,16-pentamethyl-4-N,4-N,20-N,20-N,7,17-hexakis-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),10,12,14(23),18(24),19,21-nonaene-4,20-diamine?

The InChIKey is QBXUVALRGSXLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H51BN6/c1-42-36-53-57-54(37-42)68-59-52(39-50(41-56(59)66(61(68,4)5)48-34-22-11-23-35-48)64(45-28-16-8-17-29-45)46-30-18-9-19-31-46)62(57)51-38-49(63(43-24-12-6-13-25-43)44-26-14-7-15-27-44)40-55-58(51)67(53)60(2,3)65(55)47-32-20-10-21-33-47/h6-41H,1-5H3.

What are the key properties of 8,8,12,16,16-pentamethyl-4-N,4-N,20-N,20-N,7,17-hexakis-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),10,12,14(23),18(24),19,21-nonaene-4,20-diamine?

8,8,12,16,16-pentamethyl-4-N,4-N,20-N,20-N,7,17-hexakis-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),10,12,14(23),18(24),19,21-nonaene-4,20-diamine has a molecular weight of 878.93 g/mol, XLogP of 14.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8,12,16,16-pentamethyl-4-N,4-N,20-N,20-N,7,17-hexakis-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),10,12,14(23),18(24),19,21-nonaene-4,20-diamine is sourced from PubChem (CID 171418500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).