15-tert-butyl-6,6,9,9,22,22-hexamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene

C68H81BN2 — CID 174123821

About 15-tert-butyl-6,6,9,9,22,22-hexamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene

15-tert-butyl-6,6,9,9,22,22-hexamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene (PubChem CID 174123821) has the molecular formula C68H81BN2 and a molecular weight of 937.22 g/mol. Its IUPAC name is 15-tert-butyl-6,6,9,9,22,22-hexamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene.

Molecular Properties

• Compound Name: 15-tert-butyl-6,6,9,9,22,22-hexamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene
• PubChem CID: 174123821
• Molecular Formula: C68H81BN2
• Molecular Weight: 937.22 g/mol
• Exact Mass: 936.65
• IUPAC Name: 15-tert-butyl-6,6,9,9,22,22-hexamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5c(cc(C(C)(C)C)cc51)-c1cc5c(cc1N3c1ccc3c(c1)C(C)(C)CCC3(C)C)C(C)(C)CCC5(C)C)-c1ccccc1C4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C68H81BN2/c1-40-31-50-53(66(13,14)29-27-63(50,7)8)38-56(40)70-58-37-49-44(43-21-19-20-22-47(43)68(49,17)18)36-55(58)69-60-46(32-41(33-59(60)70)61(2,3)4)45-35-52-54(67(15,16)30-28-65(52,11)12)39-57(45)71(69)42-23-24-48-51(34-42)64(9,10)26-25-62(48,5)6/h19-24,31-39H,25-30H2,1-18H3
• InChIKey: MCWIIZHQSLKDKX-UHFFFAOYSA-N
• XLogP: 17.35
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.22
LogP ≤ 5	17.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-tert-butyl-6,6,9,9,22,22-hexamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene?

The IUPAC name of 15-tert-butyl-6,6,9,9,22,22-hexamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene (CID 174123821) is 15-tert-butyl-6,6,9,9,22,22-hexamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene.

What is the SMILES notation for 15-tert-butyl-6,6,9,9,22,22-hexamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene?

The canonical SMILES for 15-tert-butyl-6,6,9,9,22,22-hexamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene is Cc1cc2c(cc1N1c3cc4c(cc3B3c5c(cc(C(C)(C)C)cc51)-c1cc5c(cc1N3c1ccc3c(c1)C(C)(C)CCC3(C)C)C(C)(C)CCC5(C)C)-c1ccccc1C4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 15-tert-butyl-6,6,9,9,22,22-hexamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene?

The InChIKey is MCWIIZHQSLKDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H81BN2/c1-40-31-50-53(66(13,14)29-27-63(50,7)8)38-56(40)70-58-37-49-44(43-21-19-20-22-47(43)68(49,17)18)36-55(58)69-60-46(32-41(33-59(60)70)61(2,3)4)45-35-52-54(67(15,16)30-28-65(52,11)12)39-57(45)71(69)42-23-24-48-51(34-42)64(9,10)26-25-62(48,5)6/h19-24,31-39H,25-30H2,1-18H3.

What are the key properties of 15-tert-butyl-6,6,9,9,22,22-hexamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene?

15-tert-butyl-6,6,9,9,22,22-hexamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene has a molecular weight of 937.22 g/mol, XLogP of 17.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-6,6,9,9,22,22-hexamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene is sourced from PubChem (CID 174123821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).