6,11-ditert-butyl-24,24,27,27,31,31-hexamethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,30.023,28.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene

C65H73BN2 — CID 174132858

About 6,11-ditert-butyl-24,24,27,27,31,31-hexamethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,30.023,28.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene

6,11-ditert-butyl-24,24,27,27,31,31-hexamethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,30.023,28.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene (PubChem CID 174132858) has the molecular formula C65H73BN2 and a molecular weight of 893.12 g/mol. Its IUPAC name is 6,11-ditert-butyl-24,24,27,27,31,31-hexamethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,30.023,28.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene.

Molecular Properties

• Compound Name: 6,11-ditert-butyl-24,24,27,27,31,31-hexamethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,30.023,28.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene
• PubChem CID: 174132858
• Molecular Formula: C65H73BN2
• Molecular Weight: 893.12 g/mol
• Exact Mass: 892.59
• IUPAC Name: 6,11-ditert-butyl-24,24,27,27,31,31-hexamethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,30.023,28.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2B1C2=C(c4cc5c(cc4C2(C)C)C(C)(C)CCC5(C)C)N(c2ccc4c(c2)C(C)(C)CCC4(C)C)c2cc(-c4ccccc4)cc-3c21
• InChI: InChI=1S/C65H73BN2/c1-59(2,3)40-22-25-53-43(32-40)45-33-41(60(4,5)6)34-46-44-30-39(38-20-18-17-19-21-38)31-54-55(44)66(68(53)56(45)46)58-57(67(54)42-23-24-48-50(35-42)62(9,10)27-26-61(48,7)8)47-36-51-52(37-49(47)65(58,15)16)64(13,14)29-28-63(51,11)12/h17-25,30-37H,26-29H2,1-16H3
• InChIKey: OOSASYHGHMHBJC-UHFFFAOYSA-N
• XLogP: 16.88
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.12
LogP ≤ 5	16.88
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 6,11-ditert-butyl-24,24,27,27,31,31-hexamethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,30.023,28.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene?

The IUPAC name of 6,11-ditert-butyl-24,24,27,27,31,31-hexamethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,30.023,28.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene (CID 174132858) is 6,11-ditert-butyl-24,24,27,27,31,31-hexamethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,30.023,28.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene.

What is the SMILES notation for 6,11-ditert-butyl-24,24,27,27,31,31-hexamethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,30.023,28.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene?

The canonical SMILES for 6,11-ditert-butyl-24,24,27,27,31,31-hexamethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,30.023,28.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2B1C2=C(c4cc5c(cc4C2(C)C)C(C)(C)CCC5(C)C)N(c2ccc4c(c2)C(C)(C)CCC4(C)C)c2cc(-c4ccccc4)cc-3c21.

What is the InChIKey of 6,11-ditert-butyl-24,24,27,27,31,31-hexamethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,30.023,28.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene?

The InChIKey is OOSASYHGHMHBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H73BN2/c1-59(2,3)40-22-25-53-43(32-40)45-33-41(60(4,5)6)34-46-44-30-39(38-20-18-17-19-21-38)31-54-55(44)66(68(53)56(45)46)58-57(67(54)42-23-24-48-50(35-42)62(9,10)27-26-61(48,7)8)47-36-51-52(37-49(47)65(58,15)16)64(13,14)29-28-63(51,11)12/h17-25,30-37H,26-29H2,1-16H3.

What are the key properties of 6,11-ditert-butyl-24,24,27,27,31,31-hexamethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,30.023,28.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene?

6,11-ditert-butyl-24,24,27,27,31,31-hexamethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,30.023,28.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene has a molecular weight of 893.12 g/mol, XLogP of 16.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11-ditert-butyl-24,24,27,27,31,31-hexamethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,30.023,28.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene is sourced from PubChem (CID 174132858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).