13,13,24,24,27,27-hexamethyl-33-phenyl-20-(4-phenylphenyl)-2,20-diaza-19-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.023,28.031,35.018,36]hexatriaconta-1(34),3(12),4,6,8,10,14,16,18(36),21,23(28),29,31(35),32-tetradecaene

C57H49BN2 — CID 174123240

About 13,13,24,24,27,27-hexamethyl-33-phenyl-20-(4-phenylphenyl)-2,20-diaza-19-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.023,28.031,35.018,36]hexatriaconta-1(34),3(12),4,6,8,10,14,16,18(36),21,23(28),29,31(35),32-tetradecaene

13,13,24,24,27,27-hexamethyl-33-phenyl-20-(4-phenylphenyl)-2,20-diaza-19-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.023,28.031,35.018,36]hexatriaconta-1(34),3(12),4,6,8,10,14,16,18(36),21,23(28),29,31(35),32-tetradecaene (PubChem CID 174123240) has the molecular formula C57H49BN2 and a molecular weight of 772.85 g/mol. Its IUPAC name is 13,13,24,24,27,27-hexamethyl-33-phenyl-20-(4-phenylphenyl)-2,20-diaza-19-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.023,28.031,35.018,36]hexatriaconta-1(34),3(12),4,6,8,10,14,16,18(36),21,23(28),29,31(35),32-tetradecaene.

Molecular Properties

• Compound Name: 13,13,24,24,27,27-hexamethyl-33-phenyl-20-(4-phenylphenyl)-2,20-diaza-19-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.023,28.031,35.018,36]hexatriaconta-1(34),3(12),4,6,8,10,14,16,18(36),21,23(28),29,31(35),32-tetradecaene
• PubChem CID: 174123240
• Molecular Formula: C57H49BN2
• Molecular Weight: 772.85 g/mol
• Exact Mass: 772.40
• IUPAC Name: 13,13,24,24,27,27-hexamethyl-33-phenyl-20-(4-phenylphenyl)-2,20-diaza-19-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.023,28.031,35.018,36]hexatriaconta-1(34),3(12),4,6,8,10,14,16,18(36),21,23(28),29,31(35),32-tetradecaene
• SMILES: CC1(C)CCC(C)(C)c2cc3c(cc21)-c1cc(-c2ccccc2)cc2c1B(c1cccc4c1N2c1ccc2ccccc2c1C4(C)C)N3c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C57H49BN2/c1-55(2)30-31-56(3,4)47-35-50-43(34-46(47)55)44-32-40(37-18-11-8-12-19-37)33-51-53(44)58(60(50)41-27-24-38(25-28-41)36-16-9-7-10-17-36)48-23-15-22-45-54(48)59(51)49-29-26-39-20-13-14-21-42(39)52(49)57(45,5)6/h7-29,32-35H,30-31H2,1-6H3
• InChIKey: CCPMWBCMQQEORK-UHFFFAOYSA-N
• XLogP: 13.87
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.85
LogP ≤ 5	13.87
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 13,13,24,24,27,27-hexamethyl-33-phenyl-20-(4-phenylphenyl)-2,20-diaza-19-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.023,28.031,35.018,36]hexatriaconta-1(34),3(12),4,6,8,10,14,16,18(36),21,23(28),29,31(35),32-tetradecaene?

The IUPAC name of 13,13,24,24,27,27-hexamethyl-33-phenyl-20-(4-phenylphenyl)-2,20-diaza-19-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.023,28.031,35.018,36]hexatriaconta-1(34),3(12),4,6,8,10,14,16,18(36),21,23(28),29,31(35),32-tetradecaene (CID 174123240) is 13,13,24,24,27,27-hexamethyl-33-phenyl-20-(4-phenylphenyl)-2,20-diaza-19-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.023,28.031,35.018,36]hexatriaconta-1(34),3(12),4,6,8,10,14,16,18(36),21,23(28),29,31(35),32-tetradecaene.

What is the SMILES notation for 13,13,24,24,27,27-hexamethyl-33-phenyl-20-(4-phenylphenyl)-2,20-diaza-19-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.023,28.031,35.018,36]hexatriaconta-1(34),3(12),4,6,8,10,14,16,18(36),21,23(28),29,31(35),32-tetradecaene?

The canonical SMILES for 13,13,24,24,27,27-hexamethyl-33-phenyl-20-(4-phenylphenyl)-2,20-diaza-19-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.023,28.031,35.018,36]hexatriaconta-1(34),3(12),4,6,8,10,14,16,18(36),21,23(28),29,31(35),32-tetradecaene is CC1(C)CCC(C)(C)c2cc3c(cc21)-c1cc(-c2ccccc2)cc2c1B(c1cccc4c1N2c1ccc2ccccc2c1C4(C)C)N3c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 13,13,24,24,27,27-hexamethyl-33-phenyl-20-(4-phenylphenyl)-2,20-diaza-19-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.023,28.031,35.018,36]hexatriaconta-1(34),3(12),4,6,8,10,14,16,18(36),21,23(28),29,31(35),32-tetradecaene?

The InChIKey is CCPMWBCMQQEORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H49BN2/c1-55(2)30-31-56(3,4)47-35-50-43(34-46(47)55)44-32-40(37-18-11-8-12-19-37)33-51-53(44)58(60(50)41-27-24-38(25-28-41)36-16-9-7-10-17-36)48-23-15-22-45-54(48)59(51)49-29-26-39-20-13-14-21-42(39)52(49)57(45,5)6/h7-29,32-35H,30-31H2,1-6H3.

What are the key properties of 13,13,24,24,27,27-hexamethyl-33-phenyl-20-(4-phenylphenyl)-2,20-diaza-19-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.023,28.031,35.018,36]hexatriaconta-1(34),3(12),4,6,8,10,14,16,18(36),21,23(28),29,31(35),32-tetradecaene?

13,13,24,24,27,27-hexamethyl-33-phenyl-20-(4-phenylphenyl)-2,20-diaza-19-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.023,28.031,35.018,36]hexatriaconta-1(34),3(12),4,6,8,10,14,16,18(36),21,23(28),29,31(35),32-tetradecaene has a molecular weight of 772.85 g/mol, XLogP of 13.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 13,13,24,24,27,27-hexamethyl-33-phenyl-20-(4-phenylphenyl)-2,20-diaza-19-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.023,28.031,35.018,36]hexatriaconta-1(34),3(12),4,6,8,10,14,16,18(36),21,23(28),29,31(35),32-tetradecaene is sourced from PubChem (CID 174123240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).