6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-10-[3-(9,9-dimethylacridin-10-yl)phenyl]-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaene

C67H68BN3 — CID 171468818

About 6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-10-[3-(9,9-dimethylacridin-10-yl)phenyl]-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaene

6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-10-[3-(9,9-dimethylacridin-10-yl)phenyl]-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaene (PubChem CID 171468818) has the molecular formula C67H68BN3 and a molecular weight of 926.11 g/mol. Its IUPAC name is 6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-10-[3-(9,9-dimethylacridin-10-yl)phenyl]-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaene.

Molecular Properties

• Compound Name: 6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-10-[3-(9,9-dimethylacridin-10-yl)phenyl]-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaene
• PubChem CID: 171468818
• Molecular Formula: C67H68BN3
• Molecular Weight: 926.11 g/mol
• Exact Mass: 925.55
• IUPAC Name: 6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-10-[3-(9,9-dimethylacridin-10-yl)phenyl]-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c(cc(C(C)(C)C)cc42)-c2ccc(-c4cccc(N5c6ccccc6C(C)(C)c6ccccc65)c4)c4c5cc(C(C)(C)C)ccc5n3c24)cc1
• InChI: InChI=1S/C67H68BN3/c1-63(2,3)42-26-30-46(31-27-42)69-58-35-29-44(65(7,8)9)39-54(58)68-61-50(38-45(40-59(61)69)66(10,11)12)49-33-32-48(60-51-37-43(64(4,5)6)28-34-55(51)71(68)62(49)60)41-20-19-21-47(36-41)70-56-24-17-15-22-52(56)67(13,14)53-23-16-18-25-57(53)70/h15-40H,1-14H3
• InChIKey: YNTOZINESJQGBJ-UHFFFAOYSA-N
• XLogP: 17.18
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.11
LogP ≤ 5	17.18
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 6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-10-[3-(9,9-dimethylacridin-10-yl)phenyl]-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaene?

The IUPAC name of 6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-10-[3-(9,9-dimethylacridin-10-yl)phenyl]-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaene (CID 171468818) is 6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-10-[3-(9,9-dimethylacridin-10-yl)phenyl]-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaene.

What is the SMILES notation for 6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-10-[3-(9,9-dimethylacridin-10-yl)phenyl]-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaene?

The canonical SMILES for 6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-10-[3-(9,9-dimethylacridin-10-yl)phenyl]-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c(cc(C(C)(C)C)cc42)-c2ccc(-c4cccc(N5c6ccccc6C(C)(C)c6ccccc65)c4)c4c5cc(C(C)(C)C)ccc5n3c24)cc1.

What is the InChIKey of 6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-10-[3-(9,9-dimethylacridin-10-yl)phenyl]-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaene?

The InChIKey is YNTOZINESJQGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H68BN3/c1-63(2,3)42-26-30-46(31-27-42)69-58-35-29-44(65(7,8)9)39-54(58)68-61-50(38-45(40-59(61)69)66(10,11)12)49-33-32-48(60-51-37-43(64(4,5)6)28-34-55(51)71(68)62(49)60)41-20-19-21-47(36-41)70-56-24-17-15-22-52(56)67(13,14)53-23-16-18-25-57(53)70/h15-40H,1-14H3.

What are the key properties of 6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-10-[3-(9,9-dimethylacridin-10-yl)phenyl]-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaene?

6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-10-[3-(9,9-dimethylacridin-10-yl)phenyl]-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaene has a molecular weight of 926.11 g/mol, XLogP of 17.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-10-[3-(9,9-dimethylacridin-10-yl)phenyl]-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaene is sourced from PubChem (CID 171468818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).