5-N,5-N,17-N,11-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-dimethyl-4-phenylphenyl)-17-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine

C98H95BN4 — CID 172530618

About 5-N,5-N,17-N,11-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-dimethyl-4-phenylphenyl)-17-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine

5-N,5-N,17-N,11-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-dimethyl-4-phenylphenyl)-17-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine (PubChem CID 172530618) has the molecular formula C98H95BN4 and a molecular weight of 1339.68 g/mol. Its IUPAC name is 5-N,5-N,17-N,11-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-dimethyl-4-phenylphenyl)-17-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine.

Molecular Properties

• Compound Name: 5-N,5-N,17-N,11-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-dimethyl-4-phenylphenyl)-17-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine
• PubChem CID: 172530618
• Molecular Formula: C98H95BN4
• Molecular Weight: 1339.68 g/mol
• Exact Mass: 1338.76
• IUPAC Name: 5-N,5-N,17-N,11-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-dimethyl-4-phenylphenyl)-17-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine
• SMILES: Cc1cc(-c2ccccc2)cc(C)c1N1c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc2B2c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccccc4-c4ccccc4)cc3N(c3c(C)cc(-c4ccccc4)cc3C)c3cc(-c4ccc(C(C)(C)C)cc4)cc1c32
• InChI: InChI=1S/C98H95BN4/c1-64-56-72(68-28-20-17-21-29-68)57-65(2)93(64)102-88-62-82(100(79-46-40-76(41-47-79)96(8,9)10)80-48-42-77(43-49-80)97(11,12)13)52-54-85(88)99-86-55-53-83(101(81-50-44-78(45-51-81)98(14,15)16)87-35-27-26-34-84(87)71-32-24-19-25-33-71)63-89(86)103(94-66(3)58-73(59-67(94)4)69-30-22-18-23-31-69)91-61-74(60-90(102)92(91)99)70-36-38-75(39-37-70)95(5,6)7/h17-63H,1-16H3
• InChIKey: BCLNZUDFPXEOMH-UHFFFAOYSA-N
• XLogP: 25.80
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1339.68
LogP ≤ 5	25.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,17-N,11-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-dimethyl-4-phenylphenyl)-17-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine?

The IUPAC name of 5-N,5-N,17-N,11-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-dimethyl-4-phenylphenyl)-17-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine (CID 172530618) is 5-N,5-N,17-N,11-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-dimethyl-4-phenylphenyl)-17-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine.

What is the SMILES notation for 5-N,5-N,17-N,11-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-dimethyl-4-phenylphenyl)-17-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine?

The canonical SMILES for 5-N,5-N,17-N,11-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-dimethyl-4-phenylphenyl)-17-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine is Cc1cc(-c2ccccc2)cc(C)c1N1c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc2B2c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccccc4-c4ccccc4)cc3N(c3c(C)cc(-c4ccccc4)cc3C)c3cc(-c4ccc(C(C)(C)C)cc4)cc1c32.

What is the InChIKey of 5-N,5-N,17-N,11-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-dimethyl-4-phenylphenyl)-17-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine?

The InChIKey is BCLNZUDFPXEOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H95BN4/c1-64-56-72(68-28-20-17-21-29-68)57-65(2)93(64)102-88-62-82(100(79-46-40-76(41-47-79)96(8,9)10)80-48-42-77(43-49-80)97(11,12)13)52-54-85(88)99-86-55-53-83(101(81-50-44-78(45-51-81)98(14,15)16)87-35-27-26-34-84(87)71-32-24-19-25-33-71)63-89(86)103(94-66(3)58-73(59-67(94)4)69-30-22-18-23-31-69)91-61-74(60-90(102)92(91)99)70-36-38-75(39-37-70)95(5,6)7/h17-63H,1-16H3.

What are the key properties of 5-N,5-N,17-N,11-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-dimethyl-4-phenylphenyl)-17-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine?

5-N,5-N,17-N,11-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-dimethyl-4-phenylphenyl)-17-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine has a molecular weight of 1339.68 g/mol, XLogP of 25.80, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,5-N,17-N,11-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-dimethyl-4-phenylphenyl)-17-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine is sourced from PubChem (CID 172530618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).