11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-naphthalen-1-yl-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine

C60H57BN4 — CID 171448555

About 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-naphthalen-1-yl-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine

11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-naphthalen-1-yl-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine (PubChem CID 171448555) has the molecular formula C60H57BN4 and a molecular weight of 844.96 g/mol. Its IUPAC name is 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-naphthalen-1-yl-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine.

Molecular Properties

• Compound Name: 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-naphthalen-1-yl-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine
• PubChem CID: 171448555
• Molecular Formula: C60H57BN4
• Molecular Weight: 844.96 g/mol
• Exact Mass: 844.47
• IUPAC Name: 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-naphthalen-1-yl-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2cc3ccccn3c2N4c2cccc3ccccc23)cc1
• InChI: InChI=1S/C60H57BN4/c1-58(2,3)41-25-29-45(30-26-41)63(46-31-27-42(28-32-46)59(4,5)6)48-33-34-50-53(39-48)64(44-20-11-10-12-21-44)54-36-43(60(7,8)9)37-55-56(54)61(50)51-38-47-22-15-16-35-62(47)57(51)65(55)52-24-17-19-40-18-13-14-23-49(40)52/h10-39H,1-9H3
• InChIKey: HKUJUJCHSUCCFP-UHFFFAOYSA-N
• XLogP: 14.54
• TPSA: 14.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.96
LogP ≤ 5	14.54
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 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-naphthalen-1-yl-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine?

The IUPAC name of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-naphthalen-1-yl-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine (CID 171448555) is 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-naphthalen-1-yl-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine.

What is the SMILES notation for 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-naphthalen-1-yl-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine?

The canonical SMILES for 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-naphthalen-1-yl-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2cc3ccccn3c2N4c2cccc3ccccc23)cc1.

What is the InChIKey of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-naphthalen-1-yl-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine?

The InChIKey is HKUJUJCHSUCCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H57BN4/c1-58(2,3)41-25-29-45(30-26-41)63(46-31-27-42(28-32-46)59(4,5)6)48-33-34-50-53(39-48)64(44-20-11-10-12-21-44)54-36-43(60(7,8)9)37-55-56(54)61(50)51-38-47-22-15-16-35-62(47)57(51)65(55)52-24-17-19-40-18-13-14-23-49(40)52/h10-39H,1-9H3.

What are the key properties of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-naphthalen-1-yl-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine?

11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-naphthalen-1-yl-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine has a molecular weight of 844.96 g/mol, XLogP of 14.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-naphthalen-1-yl-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine is sourced from PubChem (CID 171448555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).