N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-N-(4-tert-butylphenyl)-8,14-diphenyl-6,8,10,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine

C58H50BN5 — CID 159352179

About N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-N-(4-tert-butylphenyl)-8,14-diphenyl-6,8,10,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine

N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-N-(4-tert-butylphenyl)-8,14-diphenyl-6,8,10,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine (PubChem CID 159352179) has the molecular formula C58H50BN5 and a molecular weight of 827.89 g/mol. Its IUPAC name is N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-N-(4-tert-butylphenyl)-8,14-diphenyl-6,8,10,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine.

Molecular Properties

• Compound Name: N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-N-(4-tert-butylphenyl)-8,14-diphenyl-6,8,10,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
• PubChem CID: 159352179
• Molecular Formula: C58H50BN5
• Molecular Weight: 827.89 g/mol
• Exact Mass: 827.42
• IUPAC Name: N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-N-(4-tert-butylphenyl)-8,14-diphenyl-6,8,10,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc3c(n2)N(c2ccccc2)c2nccc4c2B3c2ccccc2N4c2ccccc2)c2ccc(C(C)(C)C)cc2-c2cccc3ccccc23)cc1
• InChI: InChI=1S/C58H50BN5/c1-57(2,3)40-28-31-44(32-29-40)63(50-34-30-41(58(4,5)6)38-47(50)46-25-17-19-39-18-13-14-24-45(39)46)53-35-33-49-55(61-53)64(43-22-11-8-12-23-43)56-54-52(36-37-60-56)62(42-20-9-7-10-21-42)51-27-16-15-26-48(51)59(49)54/h7-38H,1-6H3
• InChIKey: TUQSQNSZDRMUOJ-UHFFFAOYSA-N
• XLogP: 13.44
• TPSA: 35.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.89
LogP ≤ 5	13.44
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 N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-N-(4-tert-butylphenyl)-8,14-diphenyl-6,8,10,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

The IUPAC name of N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-N-(4-tert-butylphenyl)-8,14-diphenyl-6,8,10,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine (CID 159352179) is N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-N-(4-tert-butylphenyl)-8,14-diphenyl-6,8,10,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine.

What is the SMILES notation for N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-N-(4-tert-butylphenyl)-8,14-diphenyl-6,8,10,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

The canonical SMILES for N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-N-(4-tert-butylphenyl)-8,14-diphenyl-6,8,10,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine is CC(C)(C)c1ccc(N(c2ccc3c(n2)N(c2ccccc2)c2nccc4c2B3c2ccccc2N4c2ccccc2)c2ccc(C(C)(C)C)cc2-c2cccc3ccccc23)cc1.

What is the InChIKey of N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-N-(4-tert-butylphenyl)-8,14-diphenyl-6,8,10,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

The InChIKey is TUQSQNSZDRMUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H50BN5/c1-57(2,3)40-28-31-44(32-29-40)63(50-34-30-41(58(4,5)6)38-47(50)46-25-17-19-39-18-13-14-24-45(39)46)53-35-33-49-55(61-53)64(43-22-11-8-12-23-43)56-54-52(36-37-60-56)62(42-20-9-7-10-21-42)51-27-16-15-26-48(51)59(49)54/h7-38H,1-6H3.

What are the key properties of N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-N-(4-tert-butylphenyl)-8,14-diphenyl-6,8,10,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-N-(4-tert-butylphenyl)-8,14-diphenyl-6,8,10,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine has a molecular weight of 827.89 g/mol, XLogP of 13.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-N-(4-tert-butylphenyl)-8,14-diphenyl-6,8,10,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine is sourced from PubChem (CID 159352179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).