4-tert-butyl-7,12,20,25-tetramethyl-16-(2,7,9,9-tetramethylacridin-10-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene

C55H62BN3 — CID 163603531

About 4-tert-butyl-7,12,20,25-tetramethyl-16-(2,7,9,9-tetramethylacridin-10-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene

4-tert-butyl-7,12,20,25-tetramethyl-16-(2,7,9,9-tetramethylacridin-10-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene (PubChem CID 163603531) has the molecular formula C55H62BN3 and a molecular weight of 775.93 g/mol. Its IUPAC name is 4-tert-butyl-7,12,20,25-tetramethyl-16-(2,7,9,9-tetramethylacridin-10-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene.

Molecular Properties

• Compound Name: 4-tert-butyl-7,12,20,25-tetramethyl-16-(2,7,9,9-tetramethylacridin-10-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene
• PubChem CID: 163603531
• Molecular Formula: C55H62BN3
• Molecular Weight: 775.93 g/mol
• Exact Mass: 775.50
• IUPAC Name: 4-tert-butyl-7,12,20,25-tetramethyl-16-(2,7,9,9-tetramethylacridin-10-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene
• SMILES: Cc1ccc2c(c1)C(C)(C)c1cc(C)ccc1N2c1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1cccc3c1N2C1(C)CCCCC31C
• InChI: InChI=1S/C55H62BN3/c1-33-19-21-43-38(27-33)51(6,7)39-28-34(2)20-22-44(39)57(43)36-31-45-47-46(32-36)59-49-40(53(9)24-13-15-26-55(53,59)11)29-35(50(3,4)5)30-42(49)56(47)41-18-16-17-37-48(41)58(45)54(10)25-14-12-23-52(37,54)8/h16-22,27-32H,12-15,23-26H2,1-11H3
• InChIKey: GZUPMIFPRJXEMD-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.93
LogP ≤ 5	12.34
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 4-tert-butyl-7,12,20,25-tetramethyl-16-(2,7,9,9-tetramethylacridin-10-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene?

The IUPAC name of 4-tert-butyl-7,12,20,25-tetramethyl-16-(2,7,9,9-tetramethylacridin-10-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene (CID 163603531) is 4-tert-butyl-7,12,20,25-tetramethyl-16-(2,7,9,9-tetramethylacridin-10-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene.

What is the SMILES notation for 4-tert-butyl-7,12,20,25-tetramethyl-16-(2,7,9,9-tetramethylacridin-10-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene?

The canonical SMILES for 4-tert-butyl-7,12,20,25-tetramethyl-16-(2,7,9,9-tetramethylacridin-10-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene is Cc1ccc2c(c1)C(C)(C)c1cc(C)ccc1N2c1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1cccc3c1N2C1(C)CCCCC31C.

What is the InChIKey of 4-tert-butyl-7,12,20,25-tetramethyl-16-(2,7,9,9-tetramethylacridin-10-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene?

The InChIKey is GZUPMIFPRJXEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H62BN3/c1-33-19-21-43-38(27-33)51(6,7)39-28-34(2)20-22-44(39)57(43)36-31-45-47-46(32-36)59-49-40(53(9)24-13-15-26-55(53,59)11)29-35(50(3,4)5)30-42(49)56(47)41-18-16-17-37-48(41)58(45)54(10)25-14-12-23-52(37,54)8/h16-22,27-32H,12-15,23-26H2,1-11H3.

What are the key properties of 4-tert-butyl-7,12,20,25-tetramethyl-16-(2,7,9,9-tetramethylacridin-10-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene?

4-tert-butyl-7,12,20,25-tetramethyl-16-(2,7,9,9-tetramethylacridin-10-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene has a molecular weight of 775.93 g/mol, XLogP of 12.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-7,12,20,25-tetramethyl-16-(2,7,9,9-tetramethylacridin-10-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene is sourced from PubChem (CID 163603531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).