4,27-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-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

C60H67BN2 — CID 164842381

About 4,27-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-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-phenylphenyl)-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 164842381) has the molecular formula C60H67BN2 and a molecular weight of 827.02 g/mol. Its IUPAC name is 4,27-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-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-phenylphenyl)-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: 164842381
• Molecular Formula: C60H67BN2
• Molecular Weight: 827.02 g/mol
• Exact Mass: 826.54
• IUPAC Name: 4,27-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-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)N2c1ccc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C60H67BN2/c1-36-30-49-52-50(31-36)63-54-45(59(13)28-18-19-29-60(59,63)14)34-40(57(8,9)10)35-46(54)61(52)53-48(27-25-43-51(53)41-24-22-39(56(5,6)7)33-44(41)58(43,11)12)62(49)47-26-23-38(55(2,3)4)32-42(47)37-20-16-15-17-21-37/h15-17,20-27,30-35H,18-19,28-29H2,1-14H3
• InChIKey: OSEGGWSWVJBGRY-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.02
LogP ≤ 5	14.22
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-phenylphenyl)-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-phenylphenyl)-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 164842381) is 4,27-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-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-phenylphenyl)-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-phenylphenyl)-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)N2c1ccc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 4,27-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-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 OSEGGWSWVJBGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H67BN2/c1-36-30-49-52-50(31-36)63-54-45(59(13)28-18-19-29-60(59,63)14)34-40(57(8,9)10)35-46(54)61(52)53-48(27-25-43-51(53)41-24-22-39(56(5,6)7)33-44(41)58(43,11)12)62(49)47-26-23-38(55(2,3)4)32-42(47)37-20-16-15-17-21-37/h15-17,20-27,30-35H,18-19,28-29H2,1-14H3.

What are the key properties of 4,27-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-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-phenylphenyl)-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 827.02 g/mol, XLogP of 14.22, 2 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-phenylphenyl)-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 164842381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).