16,20,25-tritert-butyl-29-(2-methylphenyl)-28-phenyl-12,30-diaza-1-boranonacyclo[17.11.2.123,27.02,11.05,10.012,32.013,18.022,31.030,33]tritriaconta-2(11),3,5,7,9,13(18),14,16,19,21,23,25,27(33),28,31-pentadecaene

C55H51BN2 — CID 170689877

About 16,20,25-tritert-butyl-29-(2-methylphenyl)-28-phenyl-12,30-diaza-1-boranonacyclo[17.11.2.123,27.02,11.05,10.012,32.013,18.022,31.030,33]tritriaconta-2(11),3,5,7,9,13(18),14,16,19,21,23,25,27(33),28,31-pentadecaene

16,20,25-tritert-butyl-29-(2-methylphenyl)-28-phenyl-12,30-diaza-1-boranonacyclo[17.11.2.123,27.02,11.05,10.012,32.013,18.022,31.030,33]tritriaconta-2(11),3,5,7,9,13(18),14,16,19,21,23,25,27(33),28,31-pentadecaene (PubChem CID 170689877) has the molecular formula C55H51BN2 and a molecular weight of 750.84 g/mol. Its IUPAC name is 16,20,25-tritert-butyl-29-(2-methylphenyl)-28-phenyl-12,30-diaza-1-boranonacyclo[17.11.2.123,27.02,11.05,10.012,32.013,18.022,31.030,33]tritriaconta-2(11),3,5,7,9,13(18),14,16,19,21,23,25,27(33),28,31-pentadecaene.

Molecular Properties

• Compound Name: 16,20,25-tritert-butyl-29-(2-methylphenyl)-28-phenyl-12,30-diaza-1-boranonacyclo[17.11.2.123,27.02,11.05,10.012,32.013,18.022,31.030,33]tritriaconta-2(11),3,5,7,9,13(18),14,16,19,21,23,25,27(33),28,31-pentadecaene
• PubChem CID: 170689877
• Molecular Formula: C55H51BN2
• Molecular Weight: 750.84 g/mol
• Exact Mass: 750.41
• IUPAC Name: 16,20,25-tritert-butyl-29-(2-methylphenyl)-28-phenyl-12,30-diaza-1-boranonacyclo[17.11.2.123,27.02,11.05,10.012,32.013,18.022,31.030,33]tritriaconta-2(11),3,5,7,9,13(18),14,16,19,21,23,25,27(33),28,31-pentadecaene
• SMILES: Cc1ccccc1-c1c(-c2ccccc2)c2cc(C(C)(C)C)cc3c2n1B1c2ccc4ccccc4c2-n2c4ccc(C(C)(C)C)cc4c4c(C(C)(C)C)cc-3c1c42
• InChI: InChI=1S/C55H51BN2/c1-32-18-14-16-22-37(32)51-46(34-20-12-11-13-21-34)42-30-36(54(5,6)7)29-40-39-31-43(55(8,9)10)47-41-28-35(53(2,3)4)25-27-45(41)57-50-38-23-17-15-19-33(38)24-26-44(50)56(48(39)52(47)57)58(51)49(40)42/h11-31H,1-10H3
• InChIKey: OOQWFCZDVCGSBQ-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.84
LogP ≤ 5	13.37
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 16,20,25-tritert-butyl-29-(2-methylphenyl)-28-phenyl-12,30-diaza-1-boranonacyclo[17.11.2.123,27.02,11.05,10.012,32.013,18.022,31.030,33]tritriaconta-2(11),3,5,7,9,13(18),14,16,19,21,23,25,27(33),28,31-pentadecaene?

The IUPAC name of 16,20,25-tritert-butyl-29-(2-methylphenyl)-28-phenyl-12,30-diaza-1-boranonacyclo[17.11.2.123,27.02,11.05,10.012,32.013,18.022,31.030,33]tritriaconta-2(11),3,5,7,9,13(18),14,16,19,21,23,25,27(33),28,31-pentadecaene (CID 170689877) is 16,20,25-tritert-butyl-29-(2-methylphenyl)-28-phenyl-12,30-diaza-1-boranonacyclo[17.11.2.123,27.02,11.05,10.012,32.013,18.022,31.030,33]tritriaconta-2(11),3,5,7,9,13(18),14,16,19,21,23,25,27(33),28,31-pentadecaene.

What is the SMILES notation for 16,20,25-tritert-butyl-29-(2-methylphenyl)-28-phenyl-12,30-diaza-1-boranonacyclo[17.11.2.123,27.02,11.05,10.012,32.013,18.022,31.030,33]tritriaconta-2(11),3,5,7,9,13(18),14,16,19,21,23,25,27(33),28,31-pentadecaene?

The canonical SMILES for 16,20,25-tritert-butyl-29-(2-methylphenyl)-28-phenyl-12,30-diaza-1-boranonacyclo[17.11.2.123,27.02,11.05,10.012,32.013,18.022,31.030,33]tritriaconta-2(11),3,5,7,9,13(18),14,16,19,21,23,25,27(33),28,31-pentadecaene is Cc1ccccc1-c1c(-c2ccccc2)c2cc(C(C)(C)C)cc3c2n1B1c2ccc4ccccc4c2-n2c4ccc(C(C)(C)C)cc4c4c(C(C)(C)C)cc-3c1c42.

What is the InChIKey of 16,20,25-tritert-butyl-29-(2-methylphenyl)-28-phenyl-12,30-diaza-1-boranonacyclo[17.11.2.123,27.02,11.05,10.012,32.013,18.022,31.030,33]tritriaconta-2(11),3,5,7,9,13(18),14,16,19,21,23,25,27(33),28,31-pentadecaene?

The InChIKey is OOQWFCZDVCGSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51BN2/c1-32-18-14-16-22-37(32)51-46(34-20-12-11-13-21-34)42-30-36(54(5,6)7)29-40-39-31-43(55(8,9)10)47-41-28-35(53(2,3)4)25-27-45(41)57-50-38-23-17-15-19-33(38)24-26-44(50)56(48(39)52(47)57)58(51)49(40)42/h11-31H,1-10H3.

What are the key properties of 16,20,25-tritert-butyl-29-(2-methylphenyl)-28-phenyl-12,30-diaza-1-boranonacyclo[17.11.2.123,27.02,11.05,10.012,32.013,18.022,31.030,33]tritriaconta-2(11),3,5,7,9,13(18),14,16,19,21,23,25,27(33),28,31-pentadecaene?

16,20,25-tritert-butyl-29-(2-methylphenyl)-28-phenyl-12,30-diaza-1-boranonacyclo[17.11.2.123,27.02,11.05,10.012,32.013,18.022,31.030,33]tritriaconta-2(11),3,5,7,9,13(18),14,16,19,21,23,25,27(33),28,31-pentadecaene has a molecular weight of 750.84 g/mol, XLogP of 13.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16,20,25-tritert-butyl-29-(2-methylphenyl)-28-phenyl-12,30-diaza-1-boranonacyclo[17.11.2.123,27.02,11.05,10.012,32.013,18.022,31.030,33]tritriaconta-2(11),3,5,7,9,13(18),14,16,19,21,23,25,27(33),28,31-pentadecaene is sourced from PubChem (CID 170689877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).