4,27-ditert-butyl-16-chloro-7,12,20,25-tetramethyl-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

C42H52BClN2 — CID 166014236

About 4,27-ditert-butyl-16-chloro-7,12,20,25-tetramethyl-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

4,27-ditert-butyl-16-chloro-7,12,20,25-tetramethyl-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 166014236) has the molecular formula C42H52BClN2 and a molecular weight of 631.16 g/mol. Its IUPAC name is 4,27-ditert-butyl-16-chloro-7,12,20,25-tetramethyl-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: 4,27-ditert-butyl-16-chloro-7,12,20,25-tetramethyl-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: 166014236
• Molecular Formula: C42H52BClN2
• Molecular Weight: 631.16 g/mol
• Exact Mass: 630.39
• IUPAC Name: 4,27-ditert-butyl-16-chloro-7,12,20,25-tetramethyl-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: CC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(Cl)cc3c1B2c1ccc(C(C)(C)C)c2c1N3C1(C)CCCCC21C
• InChI: InChI=1S/C42H52BClN2/c1-37(2,3)25-21-28-35-30(22-25)43-29-16-15-27(38(4,5)6)33-36(29)46(42(10)20-14-12-18-40(33,42)8)32-24-26(44)23-31(34(32)43)45(35)41(9)19-13-11-17-39(28,41)7/h15-16,21-24H,11-14,17-20H2,1-10H3
• InChIKey: ZILQRVVDRQKBKS-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.16
LogP ≤ 5	9.56
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 4,27-ditert-butyl-16-chloro-7,12,20,25-tetramethyl-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 4,27-ditert-butyl-16-chloro-7,12,20,25-tetramethyl-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 166014236) is 4,27-ditert-butyl-16-chloro-7,12,20,25-tetramethyl-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 4,27-ditert-butyl-16-chloro-7,12,20,25-tetramethyl-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 4,27-ditert-butyl-16-chloro-7,12,20,25-tetramethyl-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 CC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(Cl)cc3c1B2c1ccc(C(C)(C)C)c2c1N3C1(C)CCCCC21C.

What is the InChIKey of 4,27-ditert-butyl-16-chloro-7,12,20,25-tetramethyl-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 ZILQRVVDRQKBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52BClN2/c1-37(2,3)25-21-28-35-30(22-25)43-29-16-15-27(38(4,5)6)33-36(29)46(42(10)20-14-12-18-40(33,42)8)32-24-26(44)23-31(34(32)43)45(35)41(9)19-13-11-17-39(28,41)7/h15-16,21-24H,11-14,17-20H2,1-10H3.

What are the key properties of 4,27-ditert-butyl-16-chloro-7,12,20,25-tetramethyl-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?

4,27-ditert-butyl-16-chloro-7,12,20,25-tetramethyl-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 631.16 g/mol, XLogP of 9.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,27-ditert-butyl-16-chloro-7,12,20,25-tetramethyl-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 166014236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).