4,27-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16,24,24-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),25(30),26,28-dodecaene

C66H71BN2 — CID 164842379

About 4,27-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16,24,24-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),25(30),26,28-dodecaene

4,27-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16,24,24-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),25(30),26,28-dodecaene (PubChem CID 164842379) has the molecular formula C66H71BN2 and a molecular weight of 903.12 g/mol. Its IUPAC name is 4,27-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16,24,24-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),25(30),26,28-dodecaene.

Molecular Properties

• Compound Name: 4,27-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16,24,24-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),25(30),26,28-dodecaene
• PubChem CID: 164842379
• Molecular Formula: C66H71BN2
• Molecular Weight: 903.12 g/mol
• Exact Mass: 902.57
• IUPAC Name: 4,27-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16,24,24-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),25(30),26,28-dodecaene
• SMILES: Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1c(ccc3c1-c1ccc(C(C)(C)C)cc1C3(C)C)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C66H71BN2/c1-40-33-54-57-55(34-40)69-60-51(65(13)31-21-22-32-66(65,69)14)38-45(63(8,9)10)39-52(60)67(57)58-53(30-29-49-56(58)46-28-27-43(61(2,3)4)37-50(46)64(49,11)12)68(54)59-47(41-23-17-15-18-24-41)35-44(62(5,6)7)36-48(59)42-25-19-16-20-26-42/h15-20,23-30,33-39H,21-22,31-32H2,1-14H3
• InChIKey: WAOHWRKBOBIISK-UHFFFAOYSA-N
• XLogP: 15.88
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.12
LogP ≤ 5	15.88
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 4,27-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16,24,24-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),25(30),26,28-dodecaene?

The IUPAC name of 4,27-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16,24,24-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),25(30),26,28-dodecaene (CID 164842379) is 4,27-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16,24,24-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),25(30),26,28-dodecaene.

What is the SMILES notation for 4,27-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16,24,24-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),25(30),26,28-dodecaene?

The canonical SMILES for 4,27-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16,24,24-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),25(30),26,28-dodecaene is Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1c(ccc3c1-c1ccc(C(C)(C)C)cc1C3(C)C)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 4,27-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16,24,24-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),25(30),26,28-dodecaene?

The InChIKey is WAOHWRKBOBIISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H71BN2/c1-40-33-54-57-55(34-40)69-60-51(65(13)31-21-22-32-66(65,69)14)38-45(63(8,9)10)39-52(60)67(57)58-53(30-29-49-56(58)46-28-27-43(61(2,3)4)37-50(46)64(49,11)12)68(54)59-47(41-23-17-15-18-24-41)35-44(62(5,6)7)36-48(59)42-25-19-16-20-26-42/h15-20,23-30,33-39H,21-22,31-32H2,1-14H3.

What are the key properties of 4,27-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16,24,24-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),25(30),26,28-dodecaene?

4,27-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16,24,24-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),25(30),26,28-dodecaene has a molecular weight of 903.12 g/mol, XLogP of 15.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,27-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16,24,24-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),25(30),26,28-dodecaene is sourced from PubChem (CID 164842379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).