17-(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-N,N,8-triphenyl-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-nonaen-5-amine

C62H54BN3 — CID 155654541

About 17-(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-N,N,8-triphenyl-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-nonaen-5-amine

17-(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-N,N,8-triphenyl-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-nonaen-5-amine (PubChem CID 155654541) has the molecular formula C62H54BN3 and a molecular weight of 851.95 g/mol. Its IUPAC name is 17-(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-N,N,8-triphenyl-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-nonaen-5-amine.

Molecular Properties

• Compound Name: 17-(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-N,N,8-triphenyl-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-nonaen-5-amine
• PubChem CID: 155654541
• Molecular Formula: C62H54BN3
• Molecular Weight: 851.95 g/mol
• Exact Mass: 851.44
• IUPAC Name: 17-(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-N,N,8-triphenyl-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-nonaen-5-amine
• SMILES: CC(C)(C)c1ccc(-c2cccc(N3c4cc(-c5ccc(C(C)(C)C)cc5)ccc4B4c5ccc(N(c6ccccc6)c6ccccc6)cc5N(c5ccccc5)c5cccc3c54)c2)cc1
• InChI: InChI=1S/C62H54BN3/c1-61(2,3)47-33-28-43(29-34-47)45-18-16-25-52(40-45)66-57-27-17-26-56-60(57)63(54-38-32-46(41-58(54)66)44-30-35-48(36-31-44)62(4,5)6)55-39-37-53(42-59(55)65(56)51-23-14-9-15-24-51)64(49-19-10-7-11-20-49)50-21-12-8-13-22-50/h7-42H,1-6H3
• InChIKey: RFAYAQZNXGCTMI-UHFFFAOYSA-N
• XLogP: 15.17
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.95
LogP ≤ 5	15.17
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 17-(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-N,N,8-triphenyl-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-nonaen-5-amine?

The IUPAC name of 17-(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-N,N,8-triphenyl-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-nonaen-5-amine (CID 155654541) is 17-(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-N,N,8-triphenyl-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-nonaen-5-amine.

What is the SMILES notation for 17-(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-N,N,8-triphenyl-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-nonaen-5-amine?

The canonical SMILES for 17-(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-N,N,8-triphenyl-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-nonaen-5-amine is CC(C)(C)c1ccc(-c2cccc(N3c4cc(-c5ccc(C(C)(C)C)cc5)ccc4B4c5ccc(N(c6ccccc6)c6ccccc6)cc5N(c5ccccc5)c5cccc3c54)c2)cc1.

What is the InChIKey of 17-(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-N,N,8-triphenyl-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-nonaen-5-amine?

The InChIKey is RFAYAQZNXGCTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H54BN3/c1-61(2,3)47-33-28-43(29-34-47)45-18-16-25-52(40-45)66-57-27-17-26-56-60(57)63(54-38-32-46(41-58(54)66)44-30-35-48(36-31-44)62(4,5)6)55-39-37-53(42-59(55)65(56)51-23-14-9-15-24-51)64(49-19-10-7-11-20-49)50-21-12-8-13-22-50/h7-42H,1-6H3.

What are the key properties of 17-(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-N,N,8-triphenyl-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-nonaen-5-amine?

17-(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-N,N,8-triphenyl-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-nonaen-5-amine has a molecular weight of 851.95 g/mol, XLogP of 15.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-N,N,8-triphenyl-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-nonaen-5-amine is sourced from PubChem (CID 155654541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).