4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(4-naphthalen-2-ylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine

C68H68BN3 — CID 167359748

About 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(4-naphthalen-2-ylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine

4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(4-naphthalen-2-ylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine (PubChem CID 167359748) has the molecular formula C68H68BN3 and a molecular weight of 938.13 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(4-naphthalen-2-ylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(4-naphthalen-2-ylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
• PubChem CID: 167359748
• Molecular Formula: C68H68BN3
• Molecular Weight: 938.13 g/mol
• Exact Mass: 937.55
• IUPAC Name: 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(4-naphthalen-2-ylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(N(c5ccccc5)c5ccc(-c6ccc7ccccc7c6)cc5)cc2c43)cc1
• InChI: InChI=1S/C68H68BN3/c1-65(2,3)49-26-34-55(35-27-49)71-60-38-30-51(67(7,8)9)41-58(60)69-59-42-52(68(10,11)12)31-39-61(59)72(56-36-28-50(29-37-56)66(4,5)6)63-44-57(43-62(71)64(63)69)70(53-20-14-13-15-21-53)54-32-24-46(25-33-54)48-23-22-45-18-16-17-19-47(45)40-48/h13-44H,1-12H3
• InChIKey: SIQHMIDWWFFCAS-UHFFFAOYSA-N
• XLogP: 17.25
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.13
LogP ≤ 5	17.25
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 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(4-naphthalen-2-ylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The IUPAC name of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(4-naphthalen-2-ylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine (CID 167359748) is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(4-naphthalen-2-ylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine.

What is the SMILES notation for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(4-naphthalen-2-ylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The canonical SMILES for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(4-naphthalen-2-ylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(N(c5ccccc5)c5ccc(-c6ccc7ccccc7c6)cc5)cc2c43)cc1.

What is the InChIKey of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(4-naphthalen-2-ylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The InChIKey is SIQHMIDWWFFCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H68BN3/c1-65(2,3)49-26-34-55(35-27-49)71-60-38-30-51(67(7,8)9)41-58(60)69-59-42-52(68(10,11)12)31-39-61(59)72(56-36-28-50(29-37-56)66(4,5)6)63-44-57(43-62(71)64(63)69)70(53-20-14-13-15-21-53)54-32-24-46(25-33-54)48-23-22-45-18-16-17-19-47(45)40-48/h13-44H,1-12H3.

What are the key properties of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(4-naphthalen-2-ylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(4-naphthalen-2-ylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine has a molecular weight of 938.13 g/mol, XLogP of 17.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(4-naphthalen-2-ylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine is sourced from PubChem (CID 167359748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).