12-[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

C68H76BF3N2O — CID 167373837

About 12-[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

12-[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (PubChem CID 167373837) has the molecular formula C68H76BF3N2O and a molecular weight of 1005.17 g/mol. Its IUPAC name is 12-[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 12-[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• PubChem CID: 167373837
• Molecular Formula: C68H76BF3N2O
• Molecular Weight: 1005.17 g/mol
• Exact Mass: 1004.60
• IUPAC Name: 12-[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1-c1ccc(C(F)(F)F)cc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C68H76BF3N2O/c1-39-31-55-58-56(32-39)74(53-24-21-42(61(2,3)4)33-44(53)40-17-19-41(20-18-40)68(70,71)72)54-37-50-49(65(11,12)28-29-66(50,13)14)36-52(54)69(58)60-59(45-35-48-51(38-57(45)75-60)67(15,16)30-27-64(48,9)10)73(55)43-22-23-46-47(34-43)63(7,8)26-25-62(46,5)6/h17-24,31-38H,25-30H2,1-16H3
• InChIKey: NZJKNNBOOJEGHP-UHFFFAOYSA-N
• XLogP: 17.85
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.17
LogP ≤ 5	17.85
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 12-[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The IUPAC name of 12-[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (CID 167373837) is 12-[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

What is the SMILES notation for 12-[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The canonical SMILES for 12-[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1-c1ccc(C(F)(F)F)cc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 12-[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The InChIKey is NZJKNNBOOJEGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H76BF3N2O/c1-39-31-55-58-56(32-39)74(53-24-21-42(61(2,3)4)33-44(53)40-17-19-41(20-18-40)68(70,71)72)54-37-50-49(65(11,12)28-29-66(50,13)14)36-52(54)69(58)60-59(45-35-48-51(38-57(45)75-60)67(15,16)30-27-64(48,9)10)73(55)43-22-23-46-47(34-43)63(7,8)26-25-62(46,5)6/h17-24,31-38H,25-30H2,1-16H3.

What are the key properties of 12-[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

12-[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene has a molecular weight of 1005.17 g/mol, XLogP of 17.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is sourced from PubChem (CID 167373837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).